QSCP

XXII
2017

XXII International Workshop on
Quantum Systems in Chemistry, Physics and Biology
Changsha,China. OCTOBER 16-21, 2017.
http://www.qscp2017.org/

PROGRAMBOOKTwenty-Second International Workshop
on Quantum Systems
in Chemistry, Physics and Biology(QSCP-XXII)
October 16-21, 2017
Changsha, China
Scientific programs arranged by day
Monday 16th October………………………………………………1
Tuesday 17th October………………………………………………2
Wednesday 18th October……………………………………………4
Thursday 19th October………………………………………………8
Friday 20th October…………………………………………………10Saturday 21th October………………………………………………12
Poster Session: 20th October………………………………………14
Abstracts of the Talks………………………………………………18
Abstracts of the Posters……………………………………………45
Participants List……………………………………………………55
Scientific and Social Program of QSCP-XXII……………Back Cover
Map of the venue…………………………………………Inside CoverArrangement of the Conference
The Timing and Location of the Conference

16th, Oct. 17:00-17:30 Opening Ceremony: Hunan Room III, 4th Floor in Main
Building

16th, Oct. 17:45-19:15 Plenary Talks: Hunan Room III, 4th Floor in Main
Building

17th - 21th, Oct. Keynote/Invited Talks: Hunan Room III, 4th Floor in Main
Building

18th, Oct. Keynote/Invited Talks (Parallel Session): Changsha Room, 4th Floor
in Main Building

20th, Oct. 19:00 Poster Session: along the corridor outside of Hunan Room III,
4th Floor in Main Building

Dining Room of the Conference

16th, Oct. 19:15 - 20:15 Welcome Reception: Sense Café, 2nd Floor in Main
Building

19th, Oct. 18:00 - 20:00 Banquet and CMOA Award ceremony: Hunan Room II,
4th Floor in Main Building

16th - 21th, Oct. Lunch and Dinner: Sense Café, 2nd Floor in Main Building

Contact Information：
Steven R. Kirk +86-151-1146-8042
Tianlv Xu +86-180-7316-9990

ProgramInternational Workshop on Quantum Systems in Chemistry, Physics and Biology

1Opening Ceremony
Monday, 16 October P.M

Hunan Room III

17:00 to 17:30
Chair’s speech:
Jean Maruani (Chair of the QSCP International Scientific Committee)
Welcome speech:
Hongxin Jiang (President of Hunan Normal University)
17:30 to 17:45
Take a conference photo (Front Square of the Hotel)

Plenary Talks
Monday, 16 October P.M

Hunan Room III

Chaired by Frank E. Harris
17:45 to 18:30
Rudolph A. Marcus (California Institute of Technology, California,
USA)
Reaction rate-thermodynamic relations and application to single
molecule experiments on a biomolecular motor, F1-ATPase
18:30 to 19:15
Kwang S. Kim (Ulsan National Institute of Science and Technology,
Ulsan, South Korea)
Interplay between theory & experiment towards novel optics/
electronics/spintronics and efficient energy conversion

Welcome Reception
Monday, 16 October P.M

Sense Café

19:15 to 20:15
Self-service Dinner

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

MONDAY

Chaired by Samantha Jenkins

2International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramKeynote/Invited Talks
Tuesday, 17 October A.M

Hunan Room III

TUESDAY

Chaired by Kwang Soo Kim
09:15 to 09:50
Alain Dubois (Université Pierre et Marie Curie – CNRS, France)
Electronic processes in Cq+-He, H collisions of relevance for fusion
plasmas
09:50 to 10:15
Artur F. Izmaylov (University of Toronto, Scarborough, Canada)
Fully quantum non-adiabatic dynamics in the adiabatic representation
10:15 to 10:40
Ming Lei (Beijing University of Chemical Technology)
Metal-Substrate Cooperation Mechanism for Dehydrogenative
Amidation Reaction Catalyzed by a PNN-Ru Catalyst

Chaired by Yasuteru Shigeta
11:00 to 11:35
Erkki J. Brändas (Uppsala University, Uppsala, Sweden)
Communication Simpliciter: Darwinian Evolution Reconsidered
11:35 to 12:00
Xiongjun Liu (Peking University, Beijing, China)
Observe spin-orbit coupling and topological physics for ultracold atoms
12:00 to 12:25
Anlian Pan (Hunan University, Changsha, China)
Band Gap and Interface Engineering of Low Dimensional
Semiconductor Heterostructures

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

3

Keynote/Invited Talks
Tuesday, 17 October P.M

Hunan Room III

Chaired by Alain Dubois

Density

14:25 to 14:50
Pradeep R. Varadwaj (The University of Tokyo, Tokyo, Japan)
Halde Perovskite Solar Cell Semiconductors: A Perspective On Their
Bonding Scenarios
14:50 to 15:15
Kaito Takahashi (Academia Sinica, Taipei, Taiwan)
Theoretical study on Criegee intermediate decay processes

Chaired by Kaito Takahashi
15:45 to 16:10
Yasuteru Shigeta (University of Tsukuba, Tsukuba, Japan)
An Enhanced Sampling Method for Searching Conformational
Changes of Proteins and Supramolecules
16:10 to 16:35
Mengjie Wang (Hunan Normal University, Changsha, China)
Hawking Radiation for a Proca field
16:35 to 17:00
Yi Zhao (Xiamen University, Xiamen, China)
Time-dependent wave-packet diffusive method and its applications toCarrier quantum dynamics in organic materials

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

TUESDAY

14:00 to 14:25
Jeng-Da Chai (National Taiwan University, Taiwan)
Recent Advances in Thermally-Assisted-Occupation
Functional Theory (TAO-DFT)

4

ProgramInternational Workshop on Quantum Systems in Chemistry, Physics and Biology

Keynote/Invited Talks
Wednesday, 18 October A.M

Hunan Room III

Chaired by Chao-Ping Hsu

WEDNESDAY

09:00 to 09:25
Yibo Lei (Northwest University, Xi’an, China)
New Implementation of Static-Dynamic-Static
perturbation theory (SDSPT2)

secondorder

09:25 to 09:50
Paul A. Johnson (Université Laval, Quebec, Canada)
Model Wavefunctions for Strongly-correlated systems
09:50 to 10:15
Tanja van Mourik (University of St Andrews, St. Andrews, U.K)
On the mutagenicity of 5-bromouracil: Is tautomerism to blame?

Chaired by Erkki J. Brändas
11:00 to 11:25
Jianxin Song (Hunan Normal University, Changsha, China)
Synthetic Chemistry of Porphyrin Arrays and Porphyrinoids
11:25 to 11:50
Youwen Long (Institute of Physics, Chinese Academy of Sciences,
Beijing, China)
Novel Magnetoelectric Multiferroicity in A-site Ordered Cubic
Perovskite Oxides
11:50 to 12:15
Jun-ya Hasegawa (Hokkaido University, Hokkaido, Japan)
Constraint Structure Optimization for Minimum Energy Intersystem
Crossing Point

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Keynote/Invited Talks
Wednesday, 18 October A.M (Parallel)

Changsha Room

Chaired by Alia V. Tadjer
09:00 to 09:25
Michael Filatov (Hunan Normal University, Changsha, China)
Ensemble Density Functional Theory Method for Modeling Dynamics
of Excited States
09:25 to 09:50
Xiao HeInteraction Entropy for Binding Free Energy
09:50 to 10:15
Ruibo Wu ((Sun Yat-sen University, Guangzhou, China)
Theoretical Studies on Terpenoids Biogenesis

Chaired by Masataka Nagaoka
11:00 to 11:25
Jian Liu (Peking University, Beijing, China)
A unified theoretical framework for mapping models for the multi-state
Hamiltonian and a unified thermostat scheme for efficientconfigurational sampling
11:25 to 11:50
Qiang Zhao (Institute of High Energy Physics, Chinese Acadamy of
Sciences, Beijing, China)
Exotic hadrons near threshold

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

56International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramKeynote/Invited Talks
Wednesday, 18 October P.M

Hunan Room III

Chaired by Wenjian Liu

WEDNESDAY

14:00 to 14:25
Congzhang Gao
Towards the inclusion of dissipation in quantum time dependent, mean
field theories
14:25 to 14:50
Herbert A. Früchtl (University of St Andrews, St. Andrews, U.K)
Quinone based building blocks for molecular electronics
14:50 to 15:15
Georgi V. Vayssilov (University of Sofia, Sofia, Bulgaria)
Elucidation of the Structure and Properties of Surface Species on Ceria
Catalysts by Quantum Chemical Modeling

Chaired by Artur F. Izmaylov
15:45 to 16:10
Dahbia Talbi (University of Montpellier, Montpellier, France)
Theoretical chemistry for space chemistry
16:10 to 16:35
Xin Xu (Fudan University, Shanghai, China)
A fifth rung density functional that correctly describes both density andenergy16:35 to 17:00
Ling Xu (Hunan Normal University, Changsha, China)
Synthesis and Reactivity of Lutetacyclopentadiene

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

7

Keynote/Invited Talks
Wednesday, 18 October P.M (Parallel)

Changsha Room

Chaired by Hongrong Liu
14:00 to 14:25
Mingxing Chen (Hunan Normal University, Changsha, China)
Giant Rashba spin splitting in supported stanene

Chaired by Youwen Long
15:45 to 16:10
Nike Dattani (McMaster University, Hamilton, Canada)
Computer Spectrometers!
16:10 to 16:35
Jieqiao Liao (Hunan Normal University, Changsha, China)
Macroscopic Quantum Superposition in Cavity Optomechanics
16:35 to 17:00
Hui Jing (Hunan Normal University, Changsha, China)
Defect-induced exceptional point in phonon lasing

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

WEDNESDAY

14:25 to 14:50
Peng Zhang (Renmin University of China, Beijing, China)
Center of Mass Momentum Dependent Interaction Between Ultracold
Atoms

8

International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramKeynote/Invited Talks
Thursday, 19 October A.M

Hunan Room III

Chaired by Eberhard K. U. Gross
08:50 to 09:25
Nadine Halberstadt (Universite Toulouse, Toulouse, France)
Real time excited state dynamics of alkali-doped helium nanodroplets:
A TDDFT study

THURSDAY

09:25 to 09:50
Stijn Fias (McMaster University, Hamilton, Canada)
Chemical Transferability of Functional Groups Follows From theNearsightedness of Electronic Matter
09:50 to 10:15
Mang Feng (Wuhan Institute of Physics and Mathematics, Chinese
Academy of Sciences, Wuhan, China)
Exploring a new Heisenberg’s error-disturbance relation using trapped
ultracold ion system
10:15 to 10:40
James Anderson (The University of Tokyo, Japan)
Formulation of QTAIM for 2-Component Relativistic Hamiltonians
Chaired by Michael Filatov
11:00 to 11:35
Debashis Mukherjee (Indian Association for the Cultivation of Science,
Kolkata, India)
Unitary Group Adapted Multi-reference Theories: State Universal andState Specific Approaches
11:35 to 12:00
Shinkoh Nanbu (University of Sophia, Tokyo, Japan)
Non-adiabatic ab initio Molecular Dynamics simulations in solution
12:00 to 12:25
Hui Dong (Graduate School of Chinese Academy of Engineering Physics,
Beijing, China)
Berry curvature as a lower bound for multiparameter estimation

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

9

Keynote/Invited Talks
Thursday, 19 October P.M

Hunan Room III

Chaired by Shinkoh Nanbu
14:00 to 14:35
Alia V. Tadjer (University of Sofia, Sofia, Bulgaria)
Design of TADF-Utilizing OLEDs
14:35 to 15:00
Masataka Nagaoka (Nagoya University, Nagoya, Japan)
Toward Controlling Complex Chemical Reactions in the MolecularAggregation States -From Multiscale Simulation to Computational
Molecular Technology

Chaired by Nadine Halberstadt
15:45 to 16:20
Chao-Ping Hsu (Academia Sinica, Taiwan)
Electronic coupling and rates for Singlet Fission
16:20 to 16:45
Su Yi (Institute of Theoretical Physics, Chinese Academy of Sciences,
Beijing, China)
Heisenberg-scaled magnetometer with dipolar spin-1 condensates

Banquet and CMOA Award Ceremony
Thursday, 19 October P.M

Hunan Room II

18:00 to 18:30
Traditional Chinese Musical Performance
18:30 to 22:00
Banquet and CMOA Award Ceremony

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

THURSDAY

15:00 to 15:25
Samantha Jenkins (Hunan Normal University, Changsha, China)
Developments in QTAIM and Stress Tensor Theory10International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramKeynote/Invited Talks
Friday, 20 October A.M

Hunan Room III

Chaired by Akitomo Tachibana
09:00 to 09:25
Chaohong Lee (Sun Yat-sen University, Guangzhou, China)
Topological states and cotranslational symmetry in strongly interacting
systems
09:25 to 09:50
Zhihui Peng (Hunan Normal University, Changsha, China)
Strong coupling between a cavity and a half open space via asuperconducting artificial atom

FRIDAY

09:50 to 10:15
Sol M. Mejía (Pontificia Universidad Javeriana, Bogotá, Colombia)
Molecular Characterization of(Oligothiophene)n- tetracyanoquinodimethane complexes (n = 1-5)

Chaired by Jean Maruani
11:00 to 11:35
Wenjian Liu (Peking University, Beijing, China)
New Scenarios for Strongly Correlated Electrons
11:35 to 12:00
Rongzhen Liao (Huazhong University of Science and Technology, China)
QM and QM/MM Studies of Enzymatic Reactions: Mechanism andSelectivity

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

11

Keynote/Invited Talks
Friday, 20 October P.M

Hunan Room III

Chaired by Samantha Jenkins
14:00 to 14:35
Jean Maruani (CMOA, France)
The Dirac electron: physical consequences of deviations from whole
numbers of the gyromagnetic factor, fine-structure constant, andgravitational invariant
14:35 to 15:00
Jun Li (Tsinghua University, Beijing, China)
Relativity-Induced Bonding Picture Change
Compoundsin

Heavy-Element

15:00 to 15:25
Cristina E Gonzalez Espinoza (McMaster University, Hamilton,
Canada)Basis-set convergence in calculations with smooth Coulomb potentials

FRIDAY

Chaired by Jianxin Song
15:45 to 16:20
Eberhard K. U. Gross (Max Planck Institute of Microstructure Physics,
Halle (Saale), Germany)
Potential Energy Surfaces and Berry Phases beyond theBorn-Oppenheimer Approximation: A New Perspective on
Non-Aadiabatic Dynamics
16:20 to 16:45
Xinhua Peng (University of Science and Technology of China, Beijing,
China)
Towards exotic quantum many-body physics on quantum simulator:
Experimentally probing topological order and its breakdown
16:45 to 17:10
Wei Zhang (Hunan Normal University, Changsha, China)
Rational Construction of Organic Composite Microwire/Microdisk
Hetero-structures for Controlled Output Coupling of Dual-Color Lasers

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

12International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramKeynote/Invited Talks
Saturday, 21 October A.M

Hunan Room III

Chaired by Hui Jing
09:00 to 09:25
Yuxi Liu (Tsinghua University, Beijing, China)
Absorption of microwave in driven superconducting artificial atoms
09:25 to 09:50
Shan-gui Zhou (Institute of Theoretical Physics, Chinese Academy of
Sciences, Beijing, China)
Superheavy nuclei and new elements
09:50 to 10:15
Mingbo Zhou (Hunan Normal University, Changsha, China)
Synthesis of N-Containing Heterocycles by Rh/Ag-Catalyzed
Cycloaddition Reaction
10:15 to 10:40
Xingqiu Chen (Institute of Metal Research, Chinese Academy of
Sciences, Beijing, China)
Topological Dirac nodal lines in pure metal beryllium and its potential
applications

SATURDAY

Chaired by Steven R. Kirk
11:00 to 11:35
Paul W. Ayers (McMaster University, Hamilton, Canada)
Generalized Hirshfeld Atoms in Molecules
11:35 to 12:00
Liliana Mammino (University of Venda, Venda, South Africa)
Complexes of Hyper-guinones A and B with a Cu2+ Ion. A DFT Study
12:00 to 12:25
Zheng Xiao (University of Science and Technology of China, Beijing,
China)
Controlling the quantum states in adsorbed molecular magnets:
First-principles based studies

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

13

Keynote/Invited Talks
Saturday, 21 October P.M

Hunan Room III

Chaired by Paul W. Ayers
14:00 to 14:35
Frank E. Harris (University of Utah, Salt Lake City, USA)
Analytical Computation of Four-Electron Integrals for Extended
Hylleraas-CI Wave Functions
14:35 to 15:00
Anna Okopińska (Jan Kochanowski University, Kielce, Poland)
Entanglement characteristics of bound and resonant few-body states

Chaired by Liliana Mammino
15:45 to 16:20
Akitomo Tachibana (Kyoto University, Kyoto, Japan)
Quantum Mechanics 100 Years of Mystery is Solved

Closing Ceremony
Saturday, 21 October P.M

Hunan Room III

17:00 to 18:00
See you at QSCP-XXIII!

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

SATURDAY

16:20 to 16:45
Jun He (Central South University, Changsha, China)
Ultraviolet Nonlinear Optical effects in Black Phosphorus Quantum Dots

14

International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramPoster Session
Friday, 20 October

19:00 - Corridor outside of Hunan Room III

P-001
Taewon D. Kim (McMaster University, Hamilton, Canada)
Constructing Arbitrary Multideterminant Wavefunctions
P-002
Xiaotian Yang (McMaster University, Hamilton, Canada)
Transition State Search and Geometry Optimization
P-003
Yilin Zhao (McMaster University, Hamilton, Canada)
A tree tensor method for the simultaneous determination of multiple
eigenstates

POSTERS

P-004
Fanwang Meng (McMaster University, Hamilton, Canada)
Procrustes, A Python Package for Matrix Similarity Computation
P-005
Tianlong Jiang (University of Sophia, Tokyo, Japan)
Research on the Isotopic Effect of the Carboxylation by RuBisCO Using
Free Energy Analysis
P-006
Wangbin Yu (Hunan Normal University, Changsha, China)
Geometry-dependent band shift and dielectric modification of nano-porous
P-007
Yanjun Liu (Hunan Normal University, Changsha, China)
Complementarity via error-free measurement in a two-path interferometer
P-008
Ziran Liu (Hunan Normal University, Changsha, China)First-principles calculations of strength and ductility of magnesium by solid
solutes
P-009
Yipeng Zhao (Hunan Normal University, Changsha, China)
Size-Tunable Band Alignment and Photovoltaic Conversion of MoS2/WSe2
van der Waals Hetero-structures
P-010
Mingzhi Wang (Hunan Normal University, Changsha, China)
Shadow casted by a Konoplya-Zhidenko rotating non-Kerr black hole
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

15

P-011
Min Yu (Hunan Normal University, Changsha, China)
Steady and optimal entropy squeezing of a two-level atom withquantum-jump-based feedback and classical driving in a dissipative cavity
P-012
Liemao Cao (Hunan Normal University, Changsha, China)
The spin-charge transport properties for a graphene-based molecularJunction: A first-principles study
P-013
Chao Kong (Hunan Normal University, Changsha, China)
Controlling chaotic spin-motion entanglement of ultra-cold atoms via
spin-orbit coupling

P-015
Chang Liu (Hunan Normal University, Changsha, China)
Large-scale Synthesis and X-ray Quantitative Analysis of Size-controllable
Potassium Tungsten Bronze Nanowires
P-016
Liang Zhang (Hunan Normal University, Changsha, China)
Interface effect on thermal boundary resistance and phonon thermal
conductivity in Si/Ge core-shell nanowires
P-017
Wangjun Lu (Hunan Normal University, Changsha, China)
Impurity-induced Dicke quantum phase transition and quantum speed-up ina cavity-Bose-Einstein condensate system
P-018
Zhe Zhang (Hunan Normal University, Changsha, China)
Ab initio Calculations for the Strain Modulation of Electronic Properties ofMonolayer Black Phosphorus
P-019
Xiaojun Bao (Hunan Normal University, Changsha, China)
Systematic study of the mechanism of super-heavy nuclei synthesis
P-020
Lingling Wang (Hunan Normal University, Changsha, China)
Insights into the all-metal [Sb3Au3Sb3]3− sandwich complex from a QTAIM
and stress tensor analysis

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

POSTERS

P-014
Kailei Wang (Hunan Normal University, Changsha, China)
Understanding the newly observed Ωc states through their decays

16International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

P-021
Lingling Wang (Hunan Normal University, Changsha, China)
QTAIM and Stress Tensor Characterization of Intramolecular Interactions
Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor
P-022
Roya Momen (Hunan Normal University, Changsha, China)
Exploration of the Forbidden Regions of the Ramachandran Plot (Φ-ψ) withQTAIM

POSTERS

P-023
Ping Yang (Hunan Normal University, Changsha, China)
Isomerization of the RPSB chromophore in the gas phase along the torsional
pathways using QTAIM
P-024
Ping Yang (Hunan Normal University, Changsha, China)
Fatigue and Photochromism S1 Excited State Reactivity of Diarylethenes
from QTAIM and the Stress Tensor
P-025
Tianlv Xu (Hunan Normal University, Changsha, China)
The normal modes of vibration of benzene from the trajectories of stresstensor eigenvector projection space
P-026
Tianlv Xu (Hunan Normal University, Changsha, China)
A QTAIM and Stress tensor investigation of stereochemistry
P-027
Alireza Azizi (Hunan Normal University, Changsha, China)
Distinguishing and quantifying the torquoselectivity in competitive
ring-opening reactions using the stress tensor and QTAIM
P-028
Yong Liu (Hunan Normal University, Changsha, China)
Polymorph-Selective Assembly and Charge-Transfer Emissions of Organic
Cocrystal Microstructures for Photonic Applications
P-029
Weichang Zhou (Hunan Normal University, Changsha, China)
Synthesis and characterization of topological crystalline
insulators-semiconductor SnTe-ZnTe 1D core-shell hetero-nanostructures

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

2International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramMONDAY

Abstracts of the Talks
Reaction rate-thermodynamic relations and application to single molecule experiments on abiomolecular motor, F1-ATPase
Rudolph A. Marcus and Sandor Volkan-Kacso
Reaction rate expressions were developed many years ago for “weak overlap” electron transfer
reactions, relating the rate of reaction to the thermodynamic driving force (standard free energy ofreaction) and to other intrinsic (reorganization energy) properties. Subsequently we extended theseideas to other transfer processes involving a strong interaction of the reactants, such as atom or grouptransfer from one reactant to another, initially using a “bond energy-bond order “model. The final
relationships were subsequently tested by experiments and by detailed quantum mechanicalcomputations, and some examples will be given. More recently in a series of papers (PNAS 2015,2016, 2017, Quart Rev Biophys, in press) we have extended these ideas to biological motors, focusing
initially on F1-ATPase, where now in the theory one combines physical and chemical processes with amechanical form of energy, an elasticity of the system. The processes here are the entrance of an ATP(adenosine triphosphate) into a binding pocket of the ATPase, the subsequent ATP hydrolysis and therelease of ADP and inorganic phosphate. In the entrance of the ATP into the binding pocket one set ofhydrogen bonds is being broken while a new set is simultaneously being formed, so one has a type of“bond breaking-bond forming reaction” and we a similar kinetic-thermodynamic relation that we usedearlier for the other transfers. In the analysis we combine this chemistry-based theory with themechanical energy associated with the motor, by including the latter in the relevant free energy
expression. In this way reaction rates were obtained that permitted one to relate different kinds ofsingle molecule experiments (stalling, controlled rotation, and free rotation) to each other and to bulk
(ensemble) data. With the theory predictions are made that are compared with experimental rates, withno adjustable parameters.

Interplay between theory & experiment towards novel optics/electronics/spintronics andefficient energy conversion
Kwang S. Kim
The success of novel molecular/material design depends on a comprehensive understanding ofinherent atomic/molecular properties, interatomic/molecular interactions, dynamic/transport
properties, and collective phenomena. Here I elaborate on the interplay between theory andexperiment to design superfunctional nanomaterials and nanodevices. These include intriguing organic
nanostructures, large-scale graphene, and functionalized hybrid materials for energy harvesting, fuelcells, gas storage, water remediation, and medical treatment. I will begin with the conceptual
understanding of confinement effects in nanomaterials as well as structural changes and phasetransitions of 2D materials. The 2D physical and chemical nature of graphene is discussed and thedefects, edges, and substrate effects are considered. Assembling phenomena of nanostructures andutilization of the resulting features as devices are addressed. Selective capture of fullerenes andfluorescence-sensing of RNA over DNA are achieved with π+-π, π-π interactions and charged
hydrogen bonding. The temperature-driven transient molecular gating in covalent organic molecular
frames can store gaseous molecules in ordered arrays. In addition to molecular motion, electronic
excitation motions in attosecond timescale are investigated. Using self-assembled nano-scale lenses,
hyper-resolution phenomena showing near-field focusing and magnification beyond the diffraction
limit are manifested as novel nano-optics. Pt nanoclusters and nanodendrites in a
DNA/reduced-graphene-oxide are developed to show outstanding electrochemical catalytic activities.
Electron-hole pairing is discussed in perovskite solar cells. Magnetite nanoparticles-graphene hybridmaterials showing superparamagnetism are exploited for water remediation. Two-photon assisted
N-doped graphene accelerates bone regeneration, and graphene on Cu shows photoluminescencedespite of the metallic nature of graphene. Electron/spin transport in molecular electronic/spintronic
devices and super-magnetoresistance of graphene nanoribbon spin valves are discussed using
non-equilibrium Green function theory plugged in density functional theory. By utilizing
Fano-resonance driven 2D molecular electronics spectroscopy using graphene nanoribbon, thehyper-sensitive quantum conductance spectra of a graphene nanoribbon placed across a fluidic
nanochannel can lead to fast DNA sequencing including cancerous methylated nucleobases detection.
Finally, collective properties of liquids and solids are discussed based on ab initio many bodymolecular dynamics simulations. Phase transitions of materials and the limits of superheating andsupercooling of vapor are studied with Monte Carlo simulations using microscopic models withconfigurational enthalpy as the order parameter.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

3Electronic processes in Cq+-He, H collisions of relevance for fusion plasmas
Alain Dubois

Fully quantum nonadiabatic dynamics in the adiabatic representation
Artur F. Izmaylov
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic
representation readily available from electronic structure programs. However, conical intersections
frequently occurring in this representation introduce nontrivial geometric or Berry phases which
require a special treatment for adequate modeling of the nuclear dynamics. I analyze two approaches
for nonadiabatic dynamics using the time-dependent variational principle and the adiabatic
representation. The first approach employs adiabatic electronic functions with global parametricdependence on the nuclear coordinates. The second approach uses adiabatic electronic functions
obtained only at the centers of moving localized nuclear basis functions (e.g., frozen-width
Gaussians). Unless a gauge transformation is used to enforce single-valued boundary conditions, thefirst approach fails to capture the geometric phase. In contrast, the second approach accounts for thegeometric phase naturally because of the absence of the global nuclear coordinate dependence in theelectronic functions.

Communication Simpliciter: Darwinian Evolution Reconsidered
Erkki J. Brändas
Communication Simpliciter is a stochastic communication hypothesis derived from a quantum
mechanical formulation of ensemble representable density matrices. It promotes the emergence ofquantum-thermal correlations, based on long-range off-diagonal order with precise thermal conditions
fulfilled at specific temperatures. The obtained result, the Correlated Dissipative Ensemble, CDE, issubjected to the Poisson distribution, providing communication channels for cellular recognition,
including a proliferated knowledge of neuron correlates. This abstract is entrenched in a modus
operandi of Darwinian Evolution, which has a philosophical bearing rooted in a self-referential
vernacular. The scientific approach is appraised and extended with significant inferences regarding
complex enough processes governed by an evolved program. It is finally demonstrated that such an
all-inclusive portrait of Nature widens the notion of evolution from the micro- to the cosmic rank of
our Universe.

Observe spin-orbit coupling and topological physics for ultracold atoms
Xiongjun Liu
The spin-orbit (SO) interaction plays essential roles in many prominent quantum effects, withwhich the important topics including spintronics, topological insulators, and topologicalsuperconductors emerge in the past over decade. On the other hand, cold atoms with laser-induced SO
interactions provide intriguing platforms to explore novel quantum physics beyond natural conditionsof solids. In this talk I will present our recent progresses in theory and experiment of observing SO
coupling and novel topological physics for ultracold atoms. First, I introduce a hierarchy set ofminimal optical Raman lattice schemes for realizing various types of SO couplings and topologicalphases. The new schemes highlight the high experimental feasibility with long lifetime. Furthermore, I
discuss the topological equilibrium and non-equilibrium phases obtained for the optical Raman lattices.
Finally, the future important issues in theory and experiment will also be introduced.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

TUESDAYElectron capture processes for carbon ions colliding with atoms or molecules have attracted muchattention in the last decades because of their importance in astrophysics and in the treatment ofthermonuclear fusion plasmas. In tokamak plasmas, carbon ions are dominant impurities when carbon
is used in divertor target plate tiles while helium is abundant as a product in the fusion reaction, andboth of them appear at various impact energies and ionization states in the plasma. Therefore,
comprehensive and quantitative knowledge of electron capture processes between multiply-charged
carbon ions and helium are important for the simulation and diagnostic of fusion plasmas.
In the conference we shall present a theoretical treatment to describe these collisions in a wide impact
energy domain where the scattering systems should be treated in non-perturbative approaches. We shall
shall present cross sections stemming from our simulation codes concerning collisions involving
carbon ion and light neutral elements.

4International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Band Gap and Interface Engineering of Low Dimensional Semiconductor Heterostructures

TUESDAY

Anlian Pan
Band gaps are one of the most important parameters of semiconductor materials for theiroptoelectronic applications since they determine the spectral features of absorptions and emission
processes. Due to the limited band gaps of natural semiconductors, alloying and heterostructured
semiconductors with different band gaps have long been the standard methods of achieving
semiconductor structures with new band gaps and functions. In this talk, I will report our recent
progress on the band gap engineering of 1D semiconductor nanowires and 2D atomically thin layeredmaterials through controlled vapor growth. Using some examples, I will show how to realize
composition graded and interface sharped low dimensional semiconductor heterostructures throughcomposition controlled band gap modulation. The achieved band gap engineered nanostructures cangive continuously tuned or white light emission, and can be used to realize multi-color nanolasers,
wavelength splitter, asymmetric waveguiding and high-performance photodetectors etc.

Recent Advances in Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
Jeng-Da Chai
I will describe the formulation of our recently proposed thermally-assisted-occupation density
functional theory (TAO-DFT), the density functional approximations to TAO-DFT (TAO-DFAs), andthe hybrid TAO-DFT schemes (i.e., the inclusion of exact exchange in TAO-DFT). In contrast to
Kohn-Sham density functional theory (KS-DFT), TAO-DFT is a density functional theory withfractional orbital occupations given by the Fermi-Dirac distribution (controlled by a fictitious
temperature), for the study of large ground-state systems with strong static correlation effects.
However, existing exchange-correlation energy functionals in KS-DFT may also be adopted in
TAO-DFT. Besides, TAO-DFT has similar computational cost as KS-DFT for single-point energy andanalytical nuclear gradient calculations, and reduces to KS-DFT in the absence of strong static
correlation effects. Relative to our previous TAO-DFAs, the hybrid TAO-DFT schemes are shown tobe superior in performance for a broad range of applications, such as thermochemistry, kinetics, andreaction energies.

Halide Perovskite Solar Cell Semiconductors: A Perspective on Their Bonding Scenarios
Pradeep R. Varadwaj,a,b Arpita Varadwaj,a,b and Koichi Yamashitaa,bOne of the main interests of energy research is to discover novel photonic devices to resolve thefuture need for energy. To this end, many varieties of solar cells are discovered with power conversion
efficiencies (PCEs) in the 1–30% range, which took decades to accomplish. Trihalide perovskite solar
cells with formula BMY3 are man-made high performance semiconductors with NREL certified PCEof 22.1%, where B is the organic/inorganic cation (CH 3NH3+ and Cs+, etc.), M is the metal ion (Pb2+and Sn2+, etc.), and Y is the halogen derivative (Y = X (X = Cl, Br, I) and/or mixed derivative). This
presentation will focus discussions on the fundamental chemical bonding aspects of these andanalogous perovskite materials exploited using density functional and coupled cluster theories, NBO,QTAIM and RDG-NCI methods. In specific, the discussion will be centered on the electronic
structures, electron density and charge transfer properties of the aforesaid systems in some detail, as
well as on the descriptors of bonding interactions that can be transferrable to any other systems for
similar studies. The importance of noncovalent interaction in the design of energy materials will beoutlined.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

5

Theoretical study on Criegee intermediate decay processes
Kaito Takahashi

An Enhanced Sampling Method for Searching Conformational Changes of Proteins andSupramolecules
Yasuteru Shigeta
In the computational chemistry and biology, molecular dynamics (MD) simulations with accurate
potential energies can trace structural transition to form an ordered-structure from disordered one asfound in time series of atomic-level trajectories. However, it might be still difficult to reproduce it
because of a time scale issue on MD, i.e. the characteristic time scales of the ordering processes
exceed the accessible time scales of conventional MD simulations. To avoid the time scale problem,
we have developed an efficient conformational search method, where multiple short-time MD
simulations are restarted from selected initial structures taken from previous trajectories with renewed
initial velocity. Our algorithms succeeded in finding protein folding pathways for small fast-fording
proteins. In this talk the basic algorithms are explained and numerical applications to proteins andsupramolecules are shown.

Hawking Radiation for a Proca Field
Mengjie Wang
Hawking radiation is one of the most important phenomena in black hole physics by considering
quantum effects near the event horizon. We report our recent work on computing Hawking radiationof a neutral Proca field in a D-dimensional Schwarzschild black hole. Since the mass term introduces a
coupling between two physical degrees of freedom of the field, we construct a numerical strategy tosolve the coupled system of ordinary differential equations numerically without decoupling. We show
how to define the transmission factor for the coupled system from an S matrix and compute them forvarious modes, masses, and spacetime dimensions. Then we generalize our method to a charged Proca
field on the brane for scenarios where the vector bosons are confined within a thin brane. We shallshow the charge effect on the transmission factor as well as the corresponding Hawing radiation.
Finally, we analyze the bulk/brane emission rate.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

TUESDAY

Due to its fast reaction rate with SO2, carbonyl oxides or Criegee intermediates (CIs) are thought
to be important oxidizing agents in the atmosphere. However, in highly humid atmospheric conditions,CIs with hydrogen in the syn-conformation of the OO bond, such as CH2OO, react quickly with water
vapor to form hydroperoxy alcohols. Since these alcohols do not react with SO 2, this reaction of CI
with water decreases the ability for CIs to act as oxidizing agents in the atmosphere. Furthermore, it
has been found that for CIs with an alkyl group in the syn-conformation of the OO bond, such as(CH3)2COO, the hydrogen abstraction unimolecular reaction forming vinyl peroxide can occur at very
fast rates. Once again these vinyl peroxides also show low reactivity toward SO 2. Furthermore, CIs
have strong absorption in the 300 to 400 nm region, therefore it may absorb solar photons anddissociate the OO bond. Once again the photodissociation product will have small reactivity with SO 2.
Therefore, detailed studies on the aforementioned decay processes are required to properly model the
CI concentration in atmospheric conditions.
Compared to the detailed studies performed for CH2OO, CH3CHOO, and (CH3)2COO, studies
toward CH3CH2CHOO is much scarce. In this study, we examine the substituent dependence in the
CI’s reactivity toward water vapor and unimolecular reaction. Starting from the simplest CI: CH 2OO,
we calculated for CH3CHOO, CH3CH2CHOO, and (CH3)2COO. Furthermore, to clarify the effect of
unsaturated carbon bonds, we have also calculated CH2CHCHOO as well as CHCCHOO. Since theCIs that are obtained from the ozonolysis of biogenetic alkenes include unsaturated carbon bonds, wethink the systematic study on these C3 CI will provide a good estimate for the CIs in the atmosphere.
Furthermore, when one wants to model the photodissociation process, it is important to obtain absoluteabsorption cross sections for the UV absorption. Utilizing coupled cluster and multireference
configuration interaction methods, with quantum simulations, we obtained reaction rate coefficientsand UV spectra with high accuracy.

6International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Time-dependent wavepacket diffusive method and its applications to carrier quantum dynamics
in organic materials
Yi Zhao

WEDNESDAY

The carriers in organic materials commonly follow hopping-type motions because of strong
carrier-phonon interactions. However, they can also present a band-like behavior in well-performed
organic crystals or mixed inorganic-organic materials. Therefore, the carrier quantum dynamics should
be described by a unified way covering from band-like to hopping-type motions. Such a unified method
for large systems still meets a great challenge in theoretical chemistry. Focusing on this problem, we
have proposed a time-dependent wavepacket diffusion method (TDWPD). In the methods, the effects ofcarrier-phonon interaction and inter- or intra-molecular electronic couplings are considered as thefluctuations on carrier dynamics. It has been demonstrated that the TDWPD computational cost issimilar to that of mixed quantum-classical methods for complex systems, but it overcomes theirdeficiency that the detailed balance principle is broken down, also includes nuclear tunneling effect andcorrectly predicts a long-time dynamics behavior. We further present how to combine electronic
structure calculations and molecular dynamics simulations with the TDWPD to reveal the carrier
dynamics in realistic organic semiconductors, such as exciton energy relaxation and dissociation,
mobility of electron and hole and singlet fission.

New Implementation of Static-Dynamic-Static second order perturbation theory (SDSPT2)
Yibo Leia, Wenjian Liub, Mark R. Hoffmannc
A new Static-Dynamic-Static second order perturbation theory (SDSPT2) based multi-reference
Correlation computations have been implemented with the involvements of Graphical Unitary Group
Approach (GUGA) and Dyall Hamiltonian to improve the original SDS strong correlation calculation.
The implementation has employed hole-particle correspondence and internal contraction of the whole
Q space to reduce the computational complexity. Particularly, the dimension of Q space relies only on
the orbitals but not the reference configuration states (CSFs). Additionally, the involvement of Dyall
Hamiltonian can maintain more dynamic correlations between CSFs in the Q subspaces and further
separate the reference space (P) and perturbation space (Q) in comparison with the original
SDS-MS-MRPT2. Eventually, the new SDS-MS-MPRT2 has the following characteristics: 1) The
flexibility between P and Q space as superior as the original one; 2) The large systems withtransitional metals can be calculated with the reduction of complexity by new computational
strategies; 3) Avoid the existence of intrude state issue with the improvement by Dyall Hamiltonian;4) More dynamic correlations have been contained particularly on the dissociation region.

Model Wavefunctions for Strongly-correlated systems
Paul A. Johnson
Established methods of quantum chemistry are based on the orbital picture: electrons occupy
orbitals and interact with the average field of the other electrons. The wavefunction is a Slater
determinant of the occupied orbitals. This picture is convenient when it’s possible to unambiguously
label orbitals as occupied or unoccupied. Systems of this type are weakly-correlated and generally
well-described by existing methods. When it’s difficult to classify orbitals as occupied or unoccupied,
the wavefunction cannot be described by a Slater determinant, and the number of important Slater
determinants grows exponentially with the system size. Systems of this type are strongly-correlated.
The goal of our work is to develop affordable variational techniques for strongly-correlated systems.
Our approach uses wavefunctions from integrable models, which will serve as starting points for
perturbation theories. This approach will be outlined with the eigenvectors of Richardson-Gaudin
models.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

7

On the mutagenicity of 5-bromouracil: Is tautomerism to blame?
Tanja van Mourik
The mutagenicity of unnatural DNA base analogues is among their most salient properties, but its
mechanism is a long-running controversy. The “rare tautomer hypothesis”, in which analogues disrupt
standard purine/pyrimidine base-pairing by forming tautomers that are vanishingly unfavorable fornatural bases, is virtually received wisdom among biologists. However, its physical basis has beencalled into doubt by chemists, who question the thermodynamic stability of minor base tautomers.
5-Bromouracil (5BrU) is an archetypal analogue mutagen: the simple replacement of the methyl groupof thymine with bromine dramatically increases the mutagenic rate following incorporation into DNA.
Using DFT calculations on 5BrU in nanodroplets we have shown that explicit waters considerablyincrease the stability of the enol tautomer, relative to that of uracil. These calculations however do notgive information on the dynamics of the proton transfer. Using constrained Car–Parrinello molecular
dynamics calculations, we show that the bulk-water-assisted deprotonation of BrU at N3, followed byreprotonation at the “mutagenic” O4 site, is indeed more favorable for BrU than for uracil at 320 K.

Jianxin SongHighly conjugated multi-porphyrin arrays have received much attention in light of their potential
applications in optoelectronic devices, sensors, photovoltaic devices, non-linear optical (NLO)
materials, photodynamic therapy (PDT) pigments, and light-harvesting models. Linear, cyclic,starshaped porphyrin arrays have been extensively explored as synthetic models of photosynthetic antenna
and functional hosts possing convergent multi-dentate coordination sites. The manipulation ofinterporphyrinic interaction is often essential to achieve desirable electronic and photophysicalproperties. Palladium catalyzed cross coupling of borylated porphyrins and aryl halides, it is widelyused to synthesize some porphyrin arrays which could not be obtained in other strategies. In this topic,
we will introduce some interesting work from our laboratories.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

WEDNESDAY

Synthetic Chemistry of Porphyrin Arrays and Porphyrinoids

8International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Novel Magnetoelectric Multiferroicity in A-site Ordered Cubic Perovskite Oxides
Youwen LongWEDNESDAY

In magnetoelectric multiferroic (FM) materials, long-range spin ordering and ferroelectric
polarization coexist and even strongly couple with each other. As a result, one may realize magnetic
control of electric polarization as well as electric control of magnetism, providing a promisingmultifunctional material for next-generation advanced spintronic devices. Perovskite is one of themost important FM materials. Magnetoelectric multiferroicity is not expected to occur in a cubic
perovskite system due to the high structural symmetry. By versatile measurements in magnetization,dielectric constant, electric polarization, neutron and x-ray diffraction, as well as theoretical
calculations, we reveal that the A-site ordered perovskite oxide LaMn3Cr4O12 with cubic symmetry is
a novel spin-driven MF system with strong magnetoelectric coupling effects. When a magnetic field isapplied in parallel (perpendicular) to an electric field, the ferroelectric polarization can be enhanced(suppressed) significantly. The unique MF phenomenon observed in this cubic perovskite cannot be
understood by conventional spin driven microscopic mechanisms. Instead, a nontrivial effectinvolving the interactions between the A-site Mn3+ and B-site Cr3+ magnetic sublattices plays a crucialrole. In addition, in another A-site ordered perovskite oxide BiMn3Cr4O12, we for the first time realizeboth large ferroelectric polarization and strong magnetoelectric coupling.

Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point
Jun-ya Hasegawa
Metal complexes show various functionalities related to intersystem crossing (ISC). Dioxygenbinding to haemoglobin would be one of the most common examples. Since after Pauling’s finding, it
is well known that the O2 molecule in the triplet ground state is bound at quintet deoxyheme andbecomes oxyheme in singlet ground state. Apparently, this process involves intersystem crossing at a
certain point of the reaction pathway. Such spin-state changing reactions are sometimes understoodand recognized as two-state reactivity concept. In these reactions, the ISC point becomes a transition
state. Therefore, finding the ISC structure, particularly minimum energy point on the ISC seam, is
important to understand the catalytic reactivity of the complex. In this presentation, we summarize ourrecent studies on spin-state crossing from transition metal chemistry to biological triplet quenching,such as O2 binding to hemoglobin, spin-block phenomena in molybenocene, and triplet quenching at
cartenoid.

Towards the inclusion of dissipation in quantum time dependent mean field theories
Eric Suraud , Congzhang Gao
Mean field provides an essential starting point to understand the dynamics of numerous
many-body systems ranging from nuclei to molecules, clusters and nano structures. Beyond structuralor low energy properties, the analysis of dynamical processes, especially beyond the linear response
domain requires the account of correlations beyond mean field, especially incoherent ones. We discussin the present work some extensive studies we have led to include incoherent correlations on top ofTime Dependent LDA or Time Dependent Harthree Fock (TDHF) approaches which represent
archetypical mean fields approaches in the time domain. We propose a quantum Relaxation Time
Ansatz (RTA) providing an approximate quantum kinetic treatment and a stochastic extension of mean
field, known as Stochastic TDHF. The RTA has allow us too access realistic laser irradiation scenariosand study in particular the impact of dissipation on electron emission in moderate size clusters. The
STDHF (or Stochastic TDLDA) approach is much richer but still at a more schematic level. We havenevertheless explored it in simple molecular systems and been able to analyse its capabilities in detail.
Finally we have been able to develop a simplified approach coined Average STDHF (ASTDHF), whichallows to treat large systems even at moderate excitations, which opens the door to the study of realistic
3D systems.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

9

Quinone based building blocks for molecular electronics
Herbert A. Früchtl
It has been shown that azophenine (1,4-diamino-3,6-diimino-1,4-cyclo-hexadiene) adsorbed on aCu-(110) surface displays controlled switching behavior between tautomeric conformations when
exposed to a current through an STM tip. Thus it could be used as a molecule-sized memory
element.The prerequisites of such behavior are:
- Two states of similar energy, separated by a not too high barrier.
- Different electronic behavior, such as conductivity, between the two states.
If such behavior could be reproduced away from the surface, similar molecules, based on aquinone-like core, could be used as switches or transistors for molecular electronics. We will present
initial results for tautomerisation barriers and electron transport properties of candidate molecules
between electrodes to assess their suitability as components in more complex molecular electronic
networks.

Georgi N. Vayssilov, Hristiyan A. Aleksandrov, Petko St. Petkov, Iskra Z. Koleva.
Using quantum chemical modeling with periodic boundary conditions we investigated interactionof platinum clusters and isolated ions with cerium dioxide support, as well as the stability andvibrational frequencies of different surface species formed upon adsorption of gas molecules – CO,
CO2, NO, H2O, etc. Ceria was modeled as regular slab of CeO2(111) surface and as ceria nanoparticle
and the computational results were compared with data from relevant experimental methods. For
Pt/CeO2 system we were able to explain the strong dependence of the catalytic activity on themorphology of the support by oxygen spillover onto the platinum particle. The electronic state of thedifferent types of platinum species deposited on ceria was characterized by CO adsorption. CO wasalso found to assist decomposition of platinum clusters supported on nanostructured ceria into cationicplatinum dicarbonyls. Our simulations allowed re-assignment of the experimentally observed infrared
bands to specific structures of surface carbonates, hydrogen carbonates and formates on ceria. Based oncomputational results and the evolution of the infrared spectra we established for the first time two new
types of surface intermediates on reduced ceria – azides, N3-, and nitric oxide dianions, NO2-. We are
grateful for the support from the H2020 project Materials Networking.

Theoretical chemistry for space chemistry
Dahbia Talbi
Almost 200 molecules have been detected so far in the interstellar medium and circumstellar
shells among which 60 are organic compounds with more than 6 atoms with a straight-chain backbone.
Understanding the formation and destruction paths of these molecules both in the gas-phase and in/on
solids (cosmic grains, ices) is crucial to diagnose the physical condition of the environments where thischemistry take place. There is therefore a strong demand from the astrophysical community for its
study and theoretical chemistry had become an important tool for such a task specially whenexperiments are not possible because of the unstable species involved (radicals, ions) or because of theextreme conditions of temperatures (10-100K) and densities (102-108 particles/cm3) to be considered
and not always reproducible in the laboratory. To illustrate the role of theoretical chemistry inunderstanding space chemistry I will present few theoretical studies that have elucidated astrochemical
problems.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

WEDNESDAY

Elucidation of the Structure and Properties of Surface Species on Ceria Catalysts by Quantum
Chemical Modeling10International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

A fifth rung density functional that correctly describes both density and energy
Xin XuComputational methods based on density functional theory (DFT) are the most widely used tools
in physics, chemistry, and materials science, while finding the reliable density functional
approximations (DFAs) to the exact functional is a central task in theoretical physics and chemistry.
Recently, Medvedev et al. (Science, 355 (2017) 49) argued that DFA development is “straying from thepath toward the exact functional”. The exact functional should yield both exact energy and density for asystem, nevertheless, they found that many newly developed DFAs failed to improve both
simultaneously. The 128 functionals examined by Medvedev et al. include only the first four rungs of“Jacob’s Ladder” of Perdew. Here, we show that the XYG3 type of doubly hybrid functionals, afunctional on the top fifth rung, can well describe both density and energy, demonstrating one feasible
way to approach the exact functional.

WEDNESDAY

Synthesis and Reactivity of Lutetacyclopentadiene
Ling Xu, Junnian Wei, Yuchen Wang, Yang Wang, Zitao Wang, Wenxiong Zhang* and Zhenfeng
Xi
The first well-defined lutetacyclopentadienes are synthesized from pentamethylcyclopentadienyl
lithium (Cp*Li), 1,4-dilithio-1,3-butadienes, and LuCl3. The lutetacyclopentadiene shows excellent
reactivity towards some small molecules, such as pivalaldehyde, element Se, carbon dioxide, andisonitrile to efficiently construct 3-, 5-, 7-, 8-, and 9-membered rare-earth metallacycles. Bothmonoinsertion and double-insertion of two Lu-Csp2 bonds are observed. Specially, the reaction
between lutetacyclopentadiene and isonitrile affords [3,5,5]-fused metallacycles. Furthermore thereactivity of lutetacyclopentadiene towards N,N’- diphenylcarbodiimide (DPC) is systematicallyinvestigated to efficiently construct three types of new N-containing fused cyclic complexes. The
outcome of these reactions significantly depends on the metal center, the concentration of LiCl, thenumber of equivalents of DPC, and the solvent. By using DFT calculations we understand the reaction
in depth and the results of DFT calculations agree well with the experimental results that thecoordination of LiCl plays an important role in the branch of the reaction routes.

Ensemble Density Functional Theory Method for Modeling Dynamics of Excited States
Michael Filatov
Ensemble density functional theory (eDFT) is a novel theoretical formalism capable of exact
description of strong non-dynamic electron correlation effects in the ground and excited states ofelectronic systems. eDFT provides a rigorous framework for time-independent approach to thecalculation of excited states. Practical implementation of eDFT in the form of spin-restrictedensemble-referenced Kohn-Sham (REKS) method and its state-averaged (SA-REKS) andstate-interaction (SI-SA-REKS or SSR) extensions enable one to describe correctly the shape of theground and excited potential energy surfaces of molecules undergoing bond breaking/bond formation
reactions including features such as avoided crossings and conical intersections crucial for theoreticalmodeling of non-adiabatic processes. In my talk, I will review the basic principles behind the REKS
methodology and aspects of its implementation. Computation of the analytic energy gradient and the
non-adiabatic coupling vectors between the ground and excited states will be presented along withseveral examples of investigation of the non-adiabatic dynamics of excited states in retinal
chromophore and its simplified models. Implementation of the REKS methodology for the calculationof multi-excitonic states will be described and application of the new methodology to modeling ofmulti-chromophoric systems, including systems involved in the singlet exciton fission, will bepresented.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

11Interaction Entropy for Binding Free Energy
John Z.H. Zhang, Xiao He
The theoretical calculation of host-guest binding free energy is a grand challenge incomputational biology. Accurate prediction of critical residues along with their specific andquantitative contributions to protein-protein binding free energy is extremely helpful to reveal binding
mechanisms and identify drug-like molecules that alter protein-protein interactions. In this talk wedevelop an efficient approach to computing quantitative residue-specific contributions toprotein-protein binding free energy. The approach provides explicit contribution of the entropic loss inbinding free energy of individual residues directly from fluctuation of the interaction energy in MD
simulation. Studies for an extensive set of realistic protein-protein interaction systems showed that byincluding the entropic contribution, the computed residue-specific binding free energies are in better
agreement with the corresponding experimental data. Predictions of hot stops for some important
protein-protein interactions are discussed.

Theoretical Studies on Terpenoids Biogenesis

One of the bottlenecks in modern drug discovery is the limitation of chemical diversity for drug
screening, biosynthesis are effective ways to enhance the scaffold diversity of chemical libraries. For
example, Farnesyl Pyrophosphate cyclase (FPPC) could catalyze linear sesquiterpene substrates togenerate more than 300 known monocyclic, bicyclic, and tricyclic sesquiterpene products withdifferent carbon skeletons. So far, natural products are the most important sources of new drug
discovery. Enzymatic catalysis mechanism, which is the central to understand the biogenesis anddiversity of natural products, would shed bright lights on the rational drug design and protein
engineering. Herein, I will share some cases studies on illuminating the complex biosynthetic
mechanism of several cyclic terpenoinds by employing DFT/MM MD simulations.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

WEDNESDAY

Yongheng Wang, Fan Zhang, Jingwei Zhou, Ruibo Wu*

12International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramA unified theoretical framework for mapping models for the multi-state Hamiltonian
and a unified thermostat scheme for quantum/classical statistics
Jian LiuWEDNESDAY

The presentation is consist of two parts. We first propose a new unified theoretical framework toconstruct equivalent representations of the multi-state Hamiltonian operator and present several
approaches for the mapping onto the Cartesian phase space. After mapping an F-dimensional
Hamiltonian onto an F+1- dimensional space, creation and annihilation operators are defined such that
the F+1- dimensional space is complete for any combined excitations. Commutation andanti-commutation relations are then naturally derived, which show that the underlying degrees of
freedom are neither bosons nor fermions. This sets the scene for developing equivalent expressions of
the Hamiltonian operator in quantum mechanics and their classical/semiclassical counterparts. Six
mapping models are presented as examples. The framework also offers a novel way to derive such as
the well-known Meyer-Miller model.
We then show a unified second-order scheme for constructing simple, robust and accurate algorithms
for typical thermostats for exact quantum/classical statistics for the canonical ensemble. The scheme
consistently improves the efficiency for evaluating all quantum thermodynamic properties for any typeof thermostat. Even when the Born-Oppenheimer approximation is broken, the unified scheme offersa powerful and accurate tool for studying non-adiabatic systems in thermal equilibrium.

Exotic hadrons near threshold
Qiang Zhao
We show that exotic hadrons beyond the conventional quark model turn out to be easier to identify
when near-threshold S-wave strong couplings are present. This phenomenon raises critical questions on
the understanding of structures and dynamics for exotic hadrons. Meanwhile, it also implies thatspecial kinematic effects can arise from near-threshold interactions. In particular, we will demonstratethat the so-called “triangle singularity” mechanism can produce unique peaking structures and a better
understanding of this mechanism is necessary for a proper interpretation of a lot of newly observed
exotic hadron candidates.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

13

Giant Rashba spin splitting in supported stanene
Mingxing Chen
Free stanene, the tin counterpart of graphene, was predicted to be a large-gap quantum spin Hall
insulator. Unlike graphene, which can be mechanically exfoliated from graphite, stanene have to begrown on substrates. Recent experiments reveal that the strong hybridization between the grownmonolayers and the substrates significantly modify the electronic bands of stanene at K. Basedfirst-principles calculations we propose that Al 2 O 3 is an ideal substrate for the growth of stanene dueto the small lattice mismatch between Al 2 O 3 (0001) surface and stanene. We find that the strong
interaction with the substrate not only stabilizes the low-buckled two-dimensional structure of stanene,
but also gives rise to a large spin-orbit gap at Γ. Moreover, the peculiar substrate-stabilized structure
induces a giant Rashba spin splitting in stanene, possessing excellent potential for applications in
spintronics.

Center of Mass Momentum Dependent Interaction Between Ultracold Atoms

We show that a new type of two-body interaction, which depends on the momentum of thecenter of mass (CoM) of these two particles, can be realized in ultracold atom gases with alaser-modulated magnetic Feshbach resonance (MFR).
Here the MFR is modulated by two laser beams propagating along different directions, which can
induce Raman transition between two-body bound states. The Doppler effect causes the two-atom
scattering length to be strongly dependent on the CoM momentum of these two atoms. As a result, theeffective two-atom interaction is CoM-momentum dependent, while the one-atom free Hamiltonian isstill the simple kinetic energy.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

WEDNESDAY

Peng Zhang

14International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramComputer Spectrometers!

WEDNESDAY

Nike Dattani
Ideally, the cataoging of spectroscopic linelists would not demand laborious and expensive
experiments. Whatever an experiment might achieve, the same information would be attainable byrunning a calculation on a computer. Kolos and Wolniewicz were the first to demonstrate that
calculations on a computer can outperform even the most sophisticated molecular spectroscopic
experiments of the time, when
−1 their 1964 calculations of the dissociation energies of H2 and D2 were
found to be more than 1 cm larger than the best experiments by Gerhard Herzberg, suggesting theexperiment violated a strict variational principle. As explained in his Nobel Lecture, it took 5 more
years for Herzberg to perform an experiment which caught up to the accuracy of the 1964 calculations.
Today, numerical solutions to the Schrödinger equation, supplemented with relativistic andhigher-order quantum electrodynamics (QED) corrections can provide ro-vibrational spectra formolecules that we strongly believe to be correct, even in the absence of experimental data. Why do we
believe these calculated spectra are correct if we do not have experiments against which to test them?
All evidence seen so far suggests that corrections due to gravity or other forces are not needed for acomputer simulated QED spectrum of ro-vibrational energy transitions to be correct at the precision of
typical spectrometers. Therefore, a computer-generated spectrum calculated properly can beconsidered to be as good as one coming from a more conventional spectrometer, and this has beenshown to be true not just for the H2 energies back in 1964, but now also for several other molecules.
So, are we at the stage where we can launch an array of calculations, each with just the atomic
number changed in the input file, to reproduce the NIST energy level databases? Not quite. But I will
−1
show that for the 6e− molecule Li2, we have reproduced the vibrational spacings to within 0.001 cm
of the experimental spectrum, and I will discuss present-day prospects for replacing laborious
experiments for spectra of certain systems within the reach of today's "computer spectrometers".

Macroscopic Quantum Superposition in Cavity Optomechanics
Jieqiao Liao
Quantum superposition in mechanical systems is not only key evidence for macroscopic quantum
coherence, but can also be utilized in modern quantum technology. Here we propose an efficientapproach for creating macroscopically distinct mechanical superposition states in a two-mode
optomechanical system. Photon hopping between the two cavity-modes is modulated sinusoidally. The
modulated photon tunneling enables an ultrastrong radiation-pressure force acting on the mechanicalresonator, and hence significantly increases the mechanical displacement induced by a single photon.
We study systematically the generation of the Yurke-Stoler-like states in the presence of system
dissipations. We also discuss the experimental implementation of this scheme.
Defect-induced exceptional point in phonon lasing
Hui Jing
Exceptional points (EPs) are non-Hermitian degeneracies which occur when two or more modesof a physical system coalesce in their resonant frequency and their rate of decay. In systems where theloss of one mode is balanced by the gain in another mode, EPs are generally referred to as parity-timesymmetry breaking point. EPs lead to many counter-intuitive phenomena such as lossinduced
transparency, invisible sensing, loss-induced optical revival, single-mode lasing, and topologicalenergy transfer. On the other hand, the emerging field of optomechanics has led to many important
applications, including the striking observation of a phonon laser, which provides the core technology
to integrate coherent phonon sources and devices. However, defects in materials, which have been
traditionally considered to be detrimental for achieving phonon lasers, have been neglected in previous
works. Here we show that contrary to this traditional view, material defects can lead to the emergenceof an EP, beyond which the mechanical gain and the phonon number start to increase significantlywith increasing loss. This indicates a novel and counterintuitive way to improve the performance of aphonon laser i.e., by tuning lossy defects, instead of adding any active dopants.
Fig. 1 Defect-induced EP in phonon lasing: the mechanical mode, when operates
in lasing regime, forms an effective parity-time system with the two-level-system(TLS) defectChangsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

15

Real time excited state dynamics of alkali-doped helium nanodroplets: A TDDFT study
Maxime Martinez,1 François Coppens,1 Manuel Barranco,1,2,3Nadine Halberstadt,1 and Martí Pi2,3
We report a theoretical investigation of the excited state dynamics of alkali-doped He
nanodroplets in real-time. He nanodroplets are intriguing, quantum fluid objects of finite size. Doping
them with alkali atoms makes them a particularly interesting model to study the fate of an excited
atomic or molecular system in or on them. Alkali atoms are known to sit in a dimple at the droplet
surface, and to usually desorb upon electronic excitation, except for Rb and Cs excited close to the gas
phase D1 transition. In addition, the alkali atom can bring along one or a few helium atoms and desorb
as an exciplex. During the past few years, several real time dynamics experiments have been
conducted on superfluid helium nanodroplets doped with alkali atoms using femtosecond pump-probe
laser techniques. In particular, the combination of fs pump-probe spectroscopy with velocity map
imaging has allowed to clearly disentangle complex formation, desorption, and ion solvation.Helium
density functional theory (He-DFT) approach and its time-dependent version (He-TDDFT) are the bestcompromise between accuracy and feasibility to study the stability and real time dynamics of doped
helium droplets with a size comparable to experiments. We have used He-DFT and He-TDDFT tomodel the photodissociation dynamics of Rb and Cs, for which fs pump-probe spectroscopy combinedwith velocity map imaging experiments have been conducted. The results of the simulation cantherefore be directly compared with experiments. For Rb excited to 5p and 6p, desorption occurs on
strikingly different time scales (~100 vs 1 ps, respectively). The comparison between theory andexperiment indicates that desorption proceeds impulsively for 6p excitation, whereas it is intermediate
between impulsive dissociation and complex desorption for 5p excitation.We have also applied
He-DFT and He-TDDFT to study the photodissociation of potassium atoms from helium droplets. The
desorption lifetimes obtained experimentally appear to be contradictory. In addition, potassium is very
interesting limiting case between classical and quantum behavior. We will show results for K(4p)excitation in an attempt to solve the controversy, and for (5s) excitation in order to explore quantum
effects in the desorption.

Stijn Fiasa,b) *, P. Geerlings a), and Paul W. Ayersb)
The nearsightedness of electronic matter (NEM) is a concept in quantum chemistry with
important implications, but it has received relatively little attention and, until now, has never beenstudied numerically on molecules. The concept of NEM, introduced by Kohn, states that for systems
with many electrons at constant electronic chemical potential, there is a radius, R, for every point inspace, r0, such that no change in external potential farther than R units from r0 will ever cause theelectron density at r0 to change by more than a maximum value ∆ρ(r0,R), no matter how large theperturbation. Put differently, the particle density at r0 cannot "see" any perturbation beyond R with anaccuracy beyond ∆ρ(r0,R). Kohn and Prodan proved the concept for some model systems, but
numerical data on real molecules are, until now, lacking. One feels the importance of this principle, as
it must be connected with the issue of transferability of atoms and functional groups from one
molecule to another, a rational frequently used in organic chemistry.When looking at Kohn’sargument one recognizes ∆ρ(r0) and ∆v(r′ ) suggesting that the linear response function, connects both.
However, one of Kohn’s assumptions is the condition of constant electronic chemical potential μ (andnot of constant number of electrons, N, as in ). One thus has to look at (δρ(r)/δv(r′))μ, which is minus
the softness kernel, , and is related to the linear response function by the Berkowitz-Parr relation:
where is the Fukui function and the hardness of the system. Using this Berkowitz-Parr relation weare able to calculate the softness kernel in molecules analytically for the first time. We present anddiscuss the softness kernel for saturated and unsaturated molecules and the results show that is morenearsighted than , proving the transferability of functional groups at constant electronic chemical
potential numerically for the first time. This locality principle elucidates the transferability offunctional groups in chemistry.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

THURSDAY

Chemical Transferability of Functional Groups Follows from the Nearsightedness of Electronic
Matter16

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Exploring a new Heisenberg’s error-disturbance relation using trapped ultracold ion system
Mang Feng
Heisenberg’s uncertainty relations have played an essential role in quantum physics since its very
beginning. Here we report experimental tests of one of the new Heisenberg’s uncertainty relations
using a single ultracold 40Ca+ ion trapped in a harmonic potential. By two independent methods, weverified a new uncertainty inequality based on a general error trade-off relation for joint measurementson two compatible observables. The lower bound of the uncertainty, as observed, is satisfied in astate-independent fashion. The work provides a prototypical determination of ultimate joint
measurement error bounds with potential applications in quantum information science forhigh-precision measurement and information security, and will stimulate broad interests in various
fields associated with quantum mechanics.

Formulation of QTAIM for 2-Component Relativistic Hamiltonians

THURSDAYJames S. M. Anderson
The quantum theory of atoms in molecules (QTAIM) as originally formulated is a successful
method for computing atomic properties in a quantum mechanical framework. Prof. R.F.W. Baderand coworkers showed that AIM satisfies the Schwinger principle of stationary action and as suchjustifying its utility for computing atomic properties in a nonrelativistic setting. Relativity must be
accounted for when computing properties of chemical systems that include nuclei with atomic number
larger than 37. In this presentation I will demonstrate how to formulate QTAIM to include
relativistic effects in defining a proper quantum subsystem that satisfies Schwinger's principle ofstationary action for two-component Hamiltonians. This will be carried out in an analogous way to
the non-relativistic treatment of QTAIM. I will concentrate on some popular two-component
Hamiltonians including the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA).

Unitary Group Adapted Multi-reference Theories: State Universal and State SpecificApproaches
Debashis Mukherjee
I will present a succinct account of formulations and implementations of a suite of State
Universal (SU) and State Specific (SS) Multi-reference Coupled Cluster (MRCC) theories. These are
explicitly unitary group-adapted (UGA) and thus do not suffer from spin-contamination, unlike thecommonly used spin-orbital based approaches. We will refer to them as UGA-SUMRCC andUGA-SSMRCC respectively. Time permitting, I will also discuss the perturbative analogue of the SS
version which we call UGA-SSMRPT2. The formalisms invoke a new normal orderedmulti-exponential type cluster Ansatz analogous to, but different from, the one suggested by
Jeziorski and Monkhorst (JM). Unlike in the JM Ansatz, the cluster operators are defined in terms ofspin-free generators of the Unitary Group. The excitation operators are non-commuting in general, andthis is the reason for invoking the normal ordered multi-exponential Ansatz to simplify the working
equations.
The UGA-SUMRCC follows from the Bloch equation involving a suitable active space, while the
UGA-SSMRCC theory requires suitable sufficiency conditions to arrive at a well-defined set of
equations for the cluster amplitudes. While the more conventional projection equations necessitatesthat only the linearly independent excitations for a given model function, one can alternately use theamplitude equations by invoking sufficiency conditions for them. A comparative numerical study ofthe performance of the projection equations and the amplitude equations will be presented. As a
sub-set of the UGA-based formalism, it is profitable to look into the relative performance of an open
shell UGA version (UGA-OSC) for obtaining the core ionization potential of a closed shell state with
one 'heavy' atom, using the spin-free portion of the Dirac operator a la Dyall. Both the spin-free 4-c(SF 4c) and the exact spin-free two component (SFX2c-1e) relativistic hamiltonians have been used in
our UGA-OSC theory.
The perturbative approximation to any MRCC presents a unique set of challenges with regard tomaintaining the desirable characteristics of the corresponding CC theory and including the essential
physics in a compact manner. If time permits, I will discuss UGA-SSMRPT2, a perturbative
approximant to the UGA-SSMRCC via amplitude equations, as a prototype and show that it has thepotentiality of describing the PES of large systems in a size-extensive, size-consistent andintruder-free manner.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

17

Nonadiabatic ab initio Molecular Dynamics with PME-ONIOM Scheme of Photoisomerization
Reaction between 1,3-Cyclohexadiene and 1,3,5-cis-Hexatriene in Solution Phase
Shinkoh Nanbu
The ultra-fast photoisomerization reactions between1,3-Cyclohexadiene (CHD) and
1,3,5-cis-Hexatriene (HT) in both hexane and ethanol solvents were revealed by nonadiabatic ab initio
molecular dynamics with a particle-mesh Ewald (PME) summation method and our Own N-layered
Integrated molecular Orbital and molecular Mechanics (ONIOM) model (PME-ONIOM) scheme.
Zhu-Nakamura trajectory surface hopping method (ZN-TSH) was employed to treat the ultra-fast
nonadiabatic decaying process. The results for hexane and ethanol simulations reasonably agree withavailable experimental data. The high nonpolar-nonpolar affinity between CHD and the solvent wasobserved in hexane, which definitely affected the S1 lifetimes, the product branching ratio of CHD:HT(40:60 by S1-excitation), and solute (CHD) dynamics. In ethanol, however, the CHD solute wasisomerized in the solvent cage caused by the first solvation shell. The CHD:HT product-ratio was
80:20 by S1, which quite differs from in hexane. The photochemical dynamics also results in thesimilar property to the process appeared in vacuo (isolated CHD dynamics). Cage would appear
because of induced dipole moment of CHD in ethanol; dipole moment in S1 state was found to be
0.85* Debye.

Advantages of Structural Designs in Natural Light-Harvesting Complexes and Advanced
Spectroscopic Methods for Tracking Energy Transfer
Hui Dong

Design of TADF-Utilizing OLEDs
Alia V. Tadjer
In order to attain ﬁne tuning of color and intensity of the light emitted from potential organic
light-emitting diodes (OLEDs), molecular design based on a donor-spacer-acceptor model isundertaken. Triplet harvesting is a route to increasing emission eﬃciency, which can be achieved bythermally activated delayed ﬂuorescence (TADF) when triplet and singlet excited states are quasi
degenerate. Using density functional theory, the relevant singlet−singlet and triplet-singlet energy gaps
corresponding to absorption or emission transitions of the compounds are computed to simulate theelectroluminescent spectrum. Relations between some spectral and structural properties are proposed.
Guidelines for systematic improvement of the molecular characteristics are outlined.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

THURSDAY

Recent applications of ultrafast spectroscopy with sub-picosecond laser enable direct
measurements of dynamics of light capture and subsequent energy transfer in light-harvestingprocesses. Observations of long-lived coherence in these experiments have trigged a new research area
to understand the very initial processes of light-harvesting, and their relations to the corresponding
photosynthetic structures. In this talk, I will introduce our understanding of the physical origin of
long-lived coherence during energy transfer, a new method of tracking energy transfer, and our recent
proposed protection mechanism against damage by excess sunlight in the ring antennas oflight-harvesting complexes.

18

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Toward Controlling Complex Chemical Reactions in the Molecular Aggregation States-From Multiscale Simulation to Computational Molecular TechnologyMasataka Nagaoka
When we treat computational chemically diffusion processes and chemical reactions in"molecular aggregation states" where a large number of atoms and molecules are gathered incondensation, it is really difficult even with traditional classical molecular simulations to determine
the long-term properties and stereochemical characteristics. Under the circumstances, we haverecently developed Red Moon methodology, a new efficient and practical ‘atomistic’ simulation
methodology combining Monte Carlo (MC) and molecular dynamics (MD) method with a Rare
Event-Driving Mechanism for large-scale chemical reaction systems. In this talk, several applicationsof Red Moon methodology are shown from the practical viewpoint of molecular controlling ofcomplex chemical reactions, stereochemistry and aggregate structures. First, in investigating theformation process of solid electrolyte interphase (SEI) film in lithium-ion batteries (LIB) andsodium-ion batteries (NIB), it is shown that the SEI film formation is strongly sensitive to the small
structural difference of electrolyte molecules and the additive molecules. Second, we take the aromaticpolyamide membrane, i.e., FT-30, and show interestingly that the simulations of the ratio 1:4 and 1:1
are in good agreement with the experimental ones by XPS and RBS, respectively. I would like tomention the future applications of the, introducing briefly the latest results until the day of this
symposium.
Developments in QTAIM and Stress Tensor Theory
Samantha Jenkins

THURSDAYQTAIM and the stress tensor theory have recently been developed to include a broad range ofchemical and physical environments including:
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New interpretation of the Ramachandran plot applicable to peptides and molecular motors.
The normal modes of vibration of benzene.
The dynamics of fast and slow trajectories of a light-driven rotary molecular motor.
Understanding fatigue and photochromism of the S1 excited state of diarylethenes.
The functioning of doped azophenine switches.
Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions.
Isomerization of the RPSB chromophore in the gas phase along the torsional pathways using
QTAIM.
Investigation of stereochemistry.
Demonstrated standard treatments of relativistic effects insufficient for the [Sb 3Au3Sb3]3−
complex.

Electronic coupling and rates for Singlet Fission
Chao-Ping Hsu
In the simulation of dynamics with curve-crossing, the states involved are close in energy, andthe Born-Oppenheimer approximation breaks down. The dynamics is better described with diabatic
states, which generally require additional conditions in their definition and description. Even thoughdiabatic states are originally defined as the eigenstates of the kinetic energy operator, they areover-determined for systems with more than two atoms. Thus, an alternative definition is necessary.
Diabatic states are often defined as a state that retains certain key properties when the system moves
along the reaction coordinate. For example, the generalized Mulliken-Hush scheme, a useful method
for for electron transfer, retains the dipole moment in the diabatic states. The fragment excitationdifference scheme is a similar method for energy transfer problems, in which the excitation population
is localized to each fragment.
With a singlet exciton split into two triplet excitons, singlet fission has a great potential toincrease the efficiency of solar cells. The Fragment Spin Difference (FSD) scheme was generalized to
calculate the singlet fission coupling. Without manually including the CT components, the largest
coupling strength obtained was 14.8 meV for two pentacenes in a crystal structure, or 33.7 meV for atransition-state structure, which yielded singlet fission lifetime of 239 or 37 fs, generally consistent toexperimental result (80 fs). We found that the charge on one fragment in the S1 diabatic statecorrelates well with FSD coupling, indicating the importance of the CT component. The FSD
approach is a useful first-principle method for singlet fission coupling, without the need to include theCT component explicitly. Further implementation for spin-completeness or a Restrictive Active Space(RAS) excitation improves the quality of excited states. The results predict well for a set ofexperimentally studied intramolecular singlet fission and triplet-triplet annihilation rates.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

19

Heisenberg-scaled magnetometer with dipolar spin-1 condensates
Su Yi
We propose a scheme to realize a Heisenberg-scaled magnetometer using dipolar spin-1
condensates. The input state of magnetometer is prepared by slowly sweeping a transverse magnetic
ﬁeld to zero, which yields a highly entangled spin state of N atoms. We show that this process isprotected by a parity symmetry such that the state preparation time is within the reach of the current
experiment. We also propose a parity measurement with a Stern-Gerlach apparatus which is shown toapproach the optimal measurement in the large atom number limit. Finally, we show that the phaseestimation sensitivity of the proposed scheme roughly follows the Heisenberg scaling.

Topological states and cotranslational symmetry in strongly interacting systems
Chaohong Lee

Strong coupling between a cavity and a half open space via a superconducting artificial atom
Zhihui Peng
We use a superconducting artificial atom simultaneously strongly coupled to a cavity and a half
open space in experiment. With the special architecture, we study a vacuum induced Aulter-Townes
doublet in the superconducting artiﬁcial atom. The Aulter-Townes splitting is observed in thereﬂection spectrum of the three-level atom when the transition between two excited states is resonantwith the resonator. By varying an amplitude of the driving ﬁeld applied to the resonator, we observe
quantum-to-classical transition of the Aulter-Townes splitting. Our results may pave the way for thecontrol of microwaves by single photons.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

THURSDAY

It is still an outstanding challenge to characterize and understand thetopological features ofstrongly interacting states (such as bound states) in interactingquantum systems. Here, by introducing
the cotranslational symmetry in an interactingmultiparticle quantum system, we develop a method todefineaCherninvariant,
which
is
a
generalizationofthewell-known
Thouless-Kohmoto-NightingaledenNijs invariant, for identifying strongly interacting topologicalstates. By using this topological invariant associated with the cotranslational symmetry, we explore
several novelmultiparticle topological states in strongly interacting systems, such as,(i) topologicalmagnon bounds states in ageneralized two-dimensional HeisenbergXXZ model, (ii) topologicalmagnon bound states in a periodically modulated one-dimensional Heisenberg XXZ chains, and (iii)
Thouless pumping in aninteracting Rice-Mele model of bosons.Our results not only provide a new
approach to defining a topological invariantfor interacting multi-particle systems, but also giveinsights into the characterizationand understanding of strongly interacting topological states.

20International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramMolecular Characterization of (Oligothiophene)n-tetracyanoquinodimethane Complexes (n = 1-5)
Sol Milena Mejía Chica*, Juan Carlos Salcedo Reyes** and Henry Alberto Méndez Pinzón**
Organic semiconductors (OSCs) are small conjugated molecules and polymers which currently
play an important role in the rapidly growing field of optoelectronic devices. However, the use of
OSCs in applications similar to those of inorganic semiconductors can only be realized throughwell-controlled electrical doping. In this sense, molecular electrical doping has emerged as a techniquewhich allows a several orders of magnitude increase in the conductivity of OSCs by using small
conjugated molecules as dopants. However, the detailed mechanism for molecular electrical doping is
still a subject of discussion. Previous reported studies proposed a Hückel-like model, establishing theformation of charge transfer complexes (CPXs) acting as supramolecular dopants instead of an integer
charge transfer between OSC and dopant, as is usually believed to occur. This study goes a step further,using DFT calculations to test the formation of charge transfer complexes based on the combination of
OSC/dopant molecular pairs: oligothiophenes (1 to 5 monomers) doped with strong acceptors liketetracyanoquinodimethane (TCNQ) and its fluorinated derivatives (p-dopants). This work is focusedon the influence of the oligothiophene size, the corresponding OSC ionization energies and theelectron affinity of the dopant molecules on CPX formation. The main parameters analyzed are theshape and energy of the frontier molecular orbitals (HOMO-LUMO) of the isolated monomers,
dopants and complexes. The calculations also provide Infrared and UV-VIS optical absorption spectra,
geometric data, and topological parameters, the latter explaining the nature of the weak interactions
that stabilize the complexes in agreement with the quantum molecular theory of Bader andcollaborators. The most stable geometries for the complexes have also been found: molecular planes of
OSC and dopants lying parallel each other, stabilized by weak interactions of moderate strength. The
calculations agree closely with experimental data.

New Scenarios for Strongly Correlated Electrons

FRIDAY

Wenjian Liua and Mark R. Hoffmannb
According to when the static and dynamic components of electron correlation are treated, theavailable correlated wave function methods can be classified into three families, viz.,"static-then-dynamic", "dynamic-then-static", and "static-dynamic-static (SDS)". In this lecture, I will
discuss two novel approaches: (1) nonorthogonal state interaction (NOSI) of the "dynamic-then-static"family. Here, dynamic correlation (at any level of methodology) is first built into each individually
optimized non-Aufbau model functions before the diagonalization in the space of nonorthogonal,
dynamically correlated states is performed for static correlation; (2) restricted SDS, which employs
the same number (Np) of primary, secondary and external states for describing the static, dynamic, andagain static components of correlation. That is, the secular equation to be diagonalized is of dimension
3Np, irrespective of the numbers of correlated electrons and orbitals. Even the lowest-order realizationof this seemingly restricted SDS framework, i.e., SDSPT2, is already very accurate for classic test
problems of variable degeneracies, whereas a high-order realization, i.e., iCI (iterative Configuration
Interaction), can converge monotonically and quickly to full CI from above, even when a rather poor
reference is taken as the start. Time permitting, I will also highlight fundamental problems pertinent torelativistic explicitly correlated wave function methods.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

21

QM and QM/MM Studies of Enzymatic Reactions: Mechanism and Selectivity
Rongzhen Liao
The understanding of the catalytic function of enzymes at an atomistic level is of both
fundamental and practical interest. Quantum-chemical calculations have been shown to be acomplement and alternative to experimental studies in elucidating the reaction mechanism of enzymes.
In this talk, five examples will be presented, namely acetylene hydratase, formaldehyde ferredoxin
oxidoreductase, benzoyl-CoA epoxidase, aldoxime dehydratase, fosfomycin resistance protein A andtetrachloroethylene reductive dechlorinase. For these enzymes, the calculations are able to rationalize
the reactivity and explain the various selectivities, including chemoselectivity, regioselectivity,
stereoselectivity, metal preference (W vs Mo), and oxidation state preference (Fe 2+ vs Fe3+).

The Dirac electron: physical consequences of deviations from whole numbers of the
gyromagnetic factor, fine-structure constant, and gravitational invariant
Jean Maruani

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

FRIDAYThe Dirac equation, which was derived by combining the relativistic invariance condition with
the quantum probability principle, explained the half-integer spin of fermions and predicted
antiparticles. In previous papers, we have conjectured that the electron is a massless charge spinning atlight velocity in the positron field, this internal motion being responsible for the rest mass. The wave
beat between the electron and the positron has been shown to be the reason for the gyromagnetic
factor being ge=2. Very accurate measurements and quantum electrodynamics computations haveshown that actually ge departs from 2 by:g≡ (ge - 2) / 2 ≈ 0.001159652181 ≈ 1/ 2a + P/ 2(a)2 + A/ 2(a)3 + … (within 1 ppb), a being thefine-structure constant inverse: a ≡ α-1 = ħc / kee2.
The fine-structure constant α was first introduced by Sommerfeld to express line splittings inatomic spectra. But its inverse was given its current significance by Eddington, who proposed the full
integer value of 137 on theoretical grounds. The primeval prime number 137 is endowed with anumber of special properties. However, the measured value of a departs from 137 by ~ 0.3 ppt: a ≡ (a- 137) / 137 ≈ 0.0002627664234. In this paper, we propose an expansion of this increment similar tothat derived for ge: a ≈ (1/2) ( /137)2 - (9/16) ( /137)4 … (within 0.4 ppb). A theoretical explanation
is in progress.
Among the mathematical properties of 137 is a relation to the Mersenne Catalan series, Mn = 2n 1. The sequence of these numbers is: M2 = 3, M3 = 7, M7 = 127, M127 ≈ 1.7014118×1038. The sum of
the first three terms is 137, which approximates the strength of the electromagnetic force. In previous
papers, we have proposed equivalents of α to express the gravitational force, e.g.: p = Gmp2 / ħc. The
inverse of this invariant: dp ≡ p -1 ≈ 1.69328×1038 (within 15 ppm due to the inaccuracy in G), appears
very close to M127 ! The relative deviation: d ≡ (M127 - dp) / M127 ≈ 0.00478021, can be expanded interms of 137 (as was a) or of a (as g): d ≈ (1/3) (2/137) - (2/5) (2/137)2 ... (within 0.7 ppm) ≈ (2/ a)+ (5/ a)2 … (within 0.3 ppm).
The gravitational force Fg is related to the electromagnetic force Fe also in that Fg is to Fe as Fe isto the Planck force FP: Fg / aFe = aFe / FP = 1 / dp, a and dp being defined above. This is due to the factthat Fe is proportional to the square of the particle rest energy E0 = m0c2 expressed in terms of themuch larger Planck energy: (ħc/G)1/2c, while Fg is proportional to the fourth power of this ratio. All
this comforts the Pythagorean view that physical constants are not due to chance, but determined bymathematical properties.

22International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Relativity-Induced Bonding Picture Change in Heavy-Element Compounds
Jun Li
The Periodic Table (PT) of chemical elements is one of the most profound discoveries inchemistry. Each period row of PT corresponds to the filling of electrons in quantized shells. The
elements in the same group column usually have similar properties due to the same electron
configuration in their valence shell. While quantum mechanics alone accounts for all the periodic
properties of the lighter elements, the case becomes more complicated for heavier elements roughly
starting from the sixth row with so-called 6s2 inert electron pairs. Experimental and theoretical studies
suggest that the mononuclear chemistry of Sg is rather similar to that of W and of Rg is similar to thatof Au. Outside the immediate experimental availability, we here show a striking counterexample. The
simplest dinuclear systems, the diatomic Sg2 and Rg2 molecules, are drastically different from theirlightest congeners in terms of chemical bonding.
Quantum chemical calculations using wavefunction theory (WFT) and density functional theory(DFT) at the levels of PBE-DFT and ab initio CASSCF, CASPT2, and CCSD(T) were carried out to
optimize geometries and analyze the chemical bonding of M 2 (M = Cr, Mo, W, Sg) and A2 (A = Cu,
Ag, Au, Rg) molecules. He calculated Nalewajski-Mrozek bond orders are around 6 for Cr 2, Mo2, W2
and about 4 for Sg2. Similarly, the ground state of Cu2, Ag2, Au2 are shown to be singlet with s-s
σ-bonding while Rg2 has a triplet state with d-d σ-bonding. There exist significant differences between
the superheavy-element molecules and their lighter congeners in the predicted electronic spectra andphysiochemical properties.

Basis-set convergence in calculations with smooth Coulomb potentials

FRIDAY

Cristina E. González-Espinoza, Paul W. Ayers and Andreas Savin
For molecular systems, solving the electronic Schödinger equation requires approximations forthe two main components: 1) the wavefunction and 2) the Hamiltonian operator. For the wavefunction,
one of the most common approximations is the use of a finite set of one-electron functions.
Consequently, one has to choose a description of the N-electron system in the space of the chosen
one-electron basis-set. The study of the basis-set limits of these approximations allows us to assess theaccuracy of both, basis sets and N-electron models.
It is well known that the correct description of the correlation cusp requires a large number of
one-electron basis functions with high angular momentum. Recently, we constructed two model
potentials for the Coulomb interaction, which eliminate the singularity of the Coulomb potential while
preserving the long-range asymptotic form of the potential. The use of a smooth potential permits theuse of smaller basis sets, with fewer polarization functions. Here we provide a detailed study of thebasis-set convergence of full configuration interaction (FCI) calculations using our model potential forthe electron-electron interaction and optimized basis based on Dunning’s correlation-consistentpolarized basis sets.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

23

Potential Energy Surfaces and Berry Phases beyond the Born-Oppenheimer Approximation: A
New Perspective on Non-Aadiabatic Dynamics
Eberhard K.U. Gross
The starting point of essentially all modern electronic-structure techniques is theBorn-Oppenheimer approximation. It not only makes calculations feasible, it also provides us with an
intuitive picture of chemical reactions. Yet it is an approximation, and some of the most fascinating
phenomena, such as photovoltaic dynamics, the process of vision, as well as phonon-driven
superconductivity occur in the regime where the Born-Oppenheimer approximation breaks down. To
tackle such situations one has to face the full Hamiltonian of the complete system of electrons andnuclei. We deduce an exact factorization of the full electron-nuclear wavefunction into a purely
nuclear part and a many-electron wavefunction which parametrically depends on the nuclear
configuration and which has the meaning of a conditional probability amplitude. The equations of
motion for these wavefunctions lead to a unique definition of exact potential energy surfaces as well as
exact geometric phases, both in the time-dependent and in the static case. We discuss a case where theexact Berry phase vanishes although there is a non-trivial Berry phase for the same system in
Born-Oppenheimer approximation, implying that in this particular case the Born-Oppenheimer Berryphase is an artifact. In the time-domain, whenever there is a splitting of the nuclear wavepacket in thevicinity of an avoided crossing, the exact time-dependent surface shows a nearly discontinuous step.
This makes the classical force on the nuclei jump from one to another adiabatic surface, reminiscent of
Tully surface hopping algorithms. Based on this observation, we propose novel
mixed-quantum-classical algorithms which provide a rather accurate, much improved over surface
hopping, description of decoherence. This is demonstrated for the laser-induced ring opening of theoxirane molecule. We present a multi-component density functional theory that provides an avenue tomake the fully coupled electron-nuclear system tractable in practice. Finally, we apply the concept ofexact factorization to a purely electronic wave function, thereby separating, in a formally exact way,
fast degrees of freedom (the core electrons) from slow degrees of freedom (electrons that ionize or
produce harmonics). This allows us to deduce, in a controlled way, the so-called single-active-electron
approximation and systematic improvements thereof.

Towards exotic quantum many-body physics on quantum simulator: Experimentally probing
topological order and its breakdown
Xinhua Peng

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

FRIDAYThe modern conception of phases of matter has undergone tremendous developments since thefirst observation of topologically ordered states in fractional quantum Hall systems in the 1980s.
Topological phase not only plays a significant role in the basic scientific research of condensed matterphysics, but also provides a natural medium for fault-tolerant quantum computation. Here, we explore
the question: How much detail of the physics of topological orders can in principle be observed usingstate of the art technologies? We find that using surprisingly little data, namely the toric code
Hamiltonian in the presence of generic disorders and detuning from its exactly solvable point, themodular matrices -- characterizing anyonic statistics that are some of the most fundamental finger
prints of topological orders -- can be reconstructed with very good accuracy solely by experimentalmeans. Using a kind of nuclear magnetic resonance simulator, we realize a first experimental
demonstraton of these fundamental signatures of a topological order, a test of their robustness against
perturbations, and a proof of principle -- that current technologies have attained the precision to
identify phases of matter and, as such, probe an extended region of phase space around the soluble
point before its breakdown. Given the special role of anyonic statistics in quantum computation, ourwork promises myriad applications both in probing and realistically harnessing these exotic phases ofmatter.

24

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Rational Construction of Organic Composite Microwire/Microdisk Heterostructures forControlled Output Coupling of Dual-Color Lasers
Wei ZhangDual-color lasers generated and outputted effectively at the nanoscale are crucial to constructing
on-chip photonic circuits. Semiconductor Composite nanoheterostructures have emerged as a novel
system to fabricate such ultracompact nanolasers, but remains a challenge to low-temperature solution
assembly from traditional semiconductors due to intrinsic difficulties in achieving epitaxial growth ofthe mismatched materials. Organic dye molecules, with weak intermolecular interactions and goodcompatibility, are promising candidates for mildly preparing the dual-color nanoheterostructures forlasing. Here we design and construct a kind of organic microwire/microdisk interconnected dual-color
heterostructures via a facile step-by-step liquid-phase assembly method. The process involves afacet-selective seeded-growth mechanism, where the nanowire nucleates and grows parallelly at the
specific lateral edge of the microdisk with the assistance of the directional hydrogen-bonding
interactions, resulting in the formation of nanowire-coupled microdisk heterojunctions. The microdisk
therein can act as high-quality whispering-gallery-mode (WGM) microcavity for blue lasing, while thenanowire functions as the Fabry-Pérot (FP) resonator to deliver the green lasing. Moreover, theblue/green lasing can simultaneously generate and efficiently outcouple at the tip of nanowire, and thecolor/ratio can also be controllably modulated, providing a significant proof-of-concept trial for theflexible integration of microlasers with different colors for multi-band photonic application.

Absorption of microwave in driven superconducting artificial atoms
Yuxi Liu

FRIDAYIn recent years, the research of superconducting artificial atoms has been made significant
progress. Many phenomena in quantum optics have been demonstrated using superconducting quantum
chips. In this talk, I will discuss how to realize electromagnetically induced transparency (EIT) and
Aulter-Townes splitting (ATS) using three-level superconducting artificial atoms. I will introduce
several new research results when the classical control field is changed to the quantum control field. In
particular, I will show how to discern EIT and ATS spectra when the mean photon number of thequantum control field is changed from zero to the finite number.

Superheavy nuclei and new elements
Shangui Zhou
Atomic nuclei are finite quantum many-body systems consisting of nucleons, i.e., protons andneutrons. The exploration of charge and mass limits of atomic nuclei and the synthesis of long-lived or
stable superheavy nuclei (SHN) are at the frontier of modern nuclear physics. In the 1960s, based on
the stability due to quantum shell effects, the possible existence of an island of stability around 298114
was predicted. Such predictions advanced very much the construction of heavy ion accelerators andrelated detectors and the development of heavy ion physics. So far, elements with the proton number Z
up to 118 have been synthesized via heavy ion fusion reactions in laboratories. Therefore the seventh
period of the periodic table of elements is complete now. To synthesize even heavier elements or moreneutron-rich SHN by using heavy ion fusion reactions, one confronts many challenges. More efforts
should be made to study the properties of SHN both experimentally and theoretically. In this talk, thebackground, experimental status and challenges and recent progresses concerning the study of SHN
will be presented.

Synthesis of N-Containing Heterocycles by Rh/Ag-Catalyzed Cycloaddition Reaction
Mingbo Zhou
This lecture mainly focuses on the construction of nitrogen-containing heterocyclic compounds,
particularly seven-memberedheterocyclic
ringsystems(azepine
derivatives)andspiro[indene-1,2’-pyrrolidine] architectures by Rh/Ag-catalyzed cycloaddition reactions of alkynes
with aziridines or their derivatives. These systems have broad substrate scope and allow the formationof multiple new chemical bonds in one step, leading to target ring systems with good yield andexcellent regioselectivity. Moreover, these N-containing heterocycles are important skeletal units thatare found in numerous natural products and in compounds with important chemical, biological, andmedicinal properties.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

25

Topological Dirac nodal lines in pure metal beryllium and its potential applications
Xingqiu Chen
Beryllium is a simple alkali earth metal, but has been the target of intensive studies for decades
because of its unusual electron behaviors at surfaces. Puzzling aspects include (i) severe deviations
from the description of the nearly free electron picture, (ii) anomalously large electron-phonon
coupling effect, and (iii) giant Friedel oscillations. The underlying origins for such anomalous surface
electron behaviors have been under active debate, but with no consensus. Here, by means offirst-principles calculations, we discover that this pure metal system, surprisingly, harbors the Diracnode line (DNL) that in turn helps to rationalize many of the existing puzzles. The DNL is featured bya closed line consisting of linear band crossings and its induced topological surface band agrees wellwith previous photoemission spectroscopy observation on Be (0001) surface. We further reveal thateach of the elemental alkali earth metals of Mg, Ca, and Sr also harbors the DNL, and speculate thatthe fascinating topological property of DNL naturally exist in other elemental metals as well.

Generalized Hirshfeld Atoms in Molecules
Paul W. Ayers
Many population analysis methods are based on the precept that molecules should be built fromfragments (typically atoms) that maximally resemble the isolated fragment. The resulting molecularbuilding blocks are intuitive (because they maximally resemble well-understood systems) andtransferable (because if two molecular fragments both resemble an isolated fragment, they necessarily
resemble each other). Information theory is one way to measure the deviation between molecularfragments and their isolated counterparts, and one that lends itself to analysis. We present key features,
advantages, and disadvantages of the information-theoretic approach. Based on an extensive battery ofcomputational tests, we present a generalization of Hirshfeld’s atoms in molecules that has excellent
mathematical and computational properties.

Complexes of Hyperguinones A and B with a Cu2+ Ion. A DFT Study
Liliana Mammino

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

SATURDAY

Hyperguinones A and B are prenylated acylphloroglucinols differing only by the R chain in the
COR group (ethyl and isopropyl respectively). A keto O is attached to one of the positions ortho to
COR and the prenyl chain is attached to the next position. An OH is attached to the other positions
ortho to COR, and a pyranoid ring is fused to the two following positions. They are found inHypericum species and exhibit antioxidant activity. Complexes of these molecules with a Cu 2+ ion
were calculated at the DFT level, with the B3LYP functional, the 6-31+G(d,p) basis set for the lightatoms and the LANL2DZ pseudopotential for the Cu2+ ion, considering all the sites to which Cu2+
might bind (including simultaneous coordination to two geometrically suitable sites). Complexes of athird structure, in which R is an isobutyl) were also calculated to obtain sufficient information for acomparative consideration of possible influences by the size and nature of R. The results show that the
charge of the copper ion is reduced from +2 to +1 in the complexes, with an electron transfer from themolecule to the ion. The presentation includes consideration of the relative energies of the complexes,of the molecule-ion interaction energies, of the spin distribution in the complexes (highlighting the
distribution of the unpaired electron in the molecule) and of the changes in the intramolecularhydrogen bonding patterns of the molecule caused by the complexation.

26

International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramControlling the quantum states in adsorbed molecular magnets: First-principles based studies
Zheng Xiao
Precise control of quantum states in nanoscopic systems at atomic or molecular scale has opened afascinating field, leading to potentially important applications in nanoelectronics, spintronics, quantum
computation, photo-energy conversion, and heterogeneous catalysis. From the theoretical perspective,
the relevant systems of experimental interest can be viewed as open quantum systems, in which thelocal electronic states couple with the surrounding material environment, which serves as the electron
reservoir and thermal bath. Accurate characterization of open quantum system is thus the key tounderstanding the fascinating quantum mechanical features as well as their underlying mechanisms.
However, this has remained rather challenging, especially for the evaluation of physical observables
that are directly related to experimental measurements at a quantitative level. In this talk, I will present
our recent efforts on the development of a hybrid approach, which combines the hierarchical equationsof motion (HEOM) method with density functional theory (DFT) methods, to achieve first-principles
based simulations of magnetic molecules in complex material environment.

Analytical Computation of Four-Electron Integrals for Extended Hylleraas-CI Wave Functions
Frank E. Harris

SATURDAY

Hylleraas-CI (Hy-CI) is a superposition-of-configurations method of electronic structure
calculation, with each wave-function term (configuration) constructed from a Slatertype orbital (STO)
product to which is appended linearly at most one interelectron distance rij . This method was recently
extended by the Nakatsuji group to include exponential correlation factors, calling thismodification，
extended Hy-CI (E-Hy-CI). Some early Hy-CI computations expanded
the STOs in terms of，，Gaussians, but the majority of the recent work directly used STO s. With STO s, formulas for theunlinked integrals (those not containing a product of type rijrjk/rik) were published by Sims andHagstrom in a series of papers of which the most recent was in 2015. Those authors also treated thelinked integrals numerically by convergence-acceleration methods. Alternatively, one may evaluate
the linked integrals using explicit, but complicated analytic formulas first derived by Remiddi and by
Fromm and Hill. That work is summarized and extended in a contribution by the present author.
Another method of unlinked integral evaluation using the rij as explicit coordinates was given by Ruiz，in 2009 and in later papers, and Ruiz method was used by the Nakatsuji group to provide unlinked
integrals for E-Hy-CI computations. The formulas of Sims, Hagstrom, and Ruiz did not yield simple
formulas for the kinetic-energy integrals, and these integrals were not discussed by the Nakatsuji
group. Recently the present author showed how the properties of vector spherical harmonics could be
used to write kinetic-energy integrals in terms of those for the potential energy. The present
contribution describes efforts to simplify and improve the numerical properties of E-Hy-CI
computations. Three key elements of the approach presented here are (1) Use of the expansion of
e−βij/rij in terms of spherical harmonics of the angular coordinates of ri and rj , a formula probably firstused in quantum chemistry by Barnett and Coulson, (2) Use of an integration formula that avoids an
explicit two-range integration, (3) Use of fixed-point arithmetic to force cancellation of equal but
divergent terms.

Entanglement characteristics of bound and resonant few-body states
Anna Okopińska
Studying the physics of quantum correlations has gained increasing attention since the firstexperimental fabrication of artificial few-body systems on the nanoscale, such as semiconductor
quantum dots or small ensembles of ultracold atoms in optical traps. Those structures may beconsidered as composed of a small number of interacting elements with controllable and highly tunable
parameters, effectively described by Schrödinger equation. Performing analytical and numericalstudies of simple models of few-body systems over a broad range of their parameters may provide adeeper understanding of correlation effects, especially in the neighborhood of critical points.
Bipartite correlations are well characterized by the entanglement spectrum, i.e. the eigenvalues of
the reduced density matrix of the system partitioned into two subsystems. Entropies of entanglement
spectrum can be conveniently used as correlation measures. I will study the entanglement spectrum ofdifferent few-body systems where the interactions depend on various powers of the distance between
the constituents. Both closed and open systems will be considered. The linear entropy and von
Neumann entropy will be discussed in dependence on the interaction type and strength. Particularattention will be paid to the behavior of entanglement on the border between the regimes of bound andresonant states.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

27

Quantum Mechanics 100 Years of Mystery is Solved!
Akitomo Tachibana
In the theoretical study on the application of quantum electrodynamics (QED), recent research
progress has led to solve the mystery (as Feynman said) involved in the foundation of quantum
mechanics.
QED is a relativistic quantum field theory, a quantum theory of photons with electrons, and isconsidered the most successful accurate theory we have, e.g., to explain the Lamb shift, the anomalous
magnetic moment of electron, and so on using the Feynman diagram technique of the covariant
perturbation approach. We shall elaborate the non-perturbation approach in this talk.
This talk presents new aspects of QED from basic physics to physical chemistry withmathematical rigor. Topics covered include spin dynamics, chemical reactivity, the dual Cauchy
problem, and more. Audience interested in modern applications of quantum field theory in nano-, bio-,and open systems will enjoy learning how the up-to-date quantum theory of radiation with matterworks in the world of QED. In particular, chemical ideas restricted now to nonrelativistic quantum
theory are shown to be unified and extended to relativistic quantum field theory that is basic to particle
physics and cosmology: realization of the new-generation quantum theory.
Ultraviolet Nonlinear Optical effects in Black Phosphorus Quantum DotsJun HeAs a new member of two-dimensional materials, black phosphorus (BP) has attracted
unprecedented attention owing to its unique electronic and optoelectronic properties. In this work, afacile liquid exfoliation method was used to prepare BP nanosheets and BP Quantum Dots (QDs)
suspended in NMP solvent. The Z-scan and pump-probe measurements indicated that BP nanosheets
and QDs exhibit typical broadband saturable absorption properties. For BP nanosheets, an ultrafast
recovery time (~50fs) and slow electron-hole recombination time (~1.9ps) of BP nanosheets were
determined at 1550nm and correlated with intraband relaxation and interband carrier recombination,
respectively. For BP QDs, the ultraviolet intraband relaxation time may be too short to be resolved,
while the extracted interband relaxation time was 200~300 fs. The carrier diffusion length of 5 nm was
obtained based on non-equilibrium carriers diffusion theory, which is consistent with the size of BP
QDs. The excellent nonlinear optical characteristics of BP nanosheets and QDs may lead to new
applications in lasers and optical switching.

Figure 2. (a) Experimental setup and scenario of“wind-chime” model. (b) Snapshots of SSPM
pattern formation.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

SATURDAY

Figure 1.Open-aperture Z-scan of BPQDs/Nanosheets
suspension at different excitation conditions；schematic
diagram of intraband relaxation and interband
recombination process for photoexcited carriers.

28International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Abstracts of the Posters
P-001

Constructing Arbitrary Multideterminant Wavefunctions
Taewon D. Kim

Wavefunctions provide insight beyond those possible with the classical picture and are crucial for
deciphering complex chemical phenomena, such as the stability of transition metals and reaction
mechanisms involving catalysts. However, the exact wavefunctions are too expensive to computeexcept for small model systems. The goal of ab initio method development in quantum chemistry is tofind the approximations to the exact wavefunction that reduce the computation cost withoutcompromising accuracy. Recently, we have developed a general ansatz called Flexible Ansatz for
N-electron Configuration Interaction (FANCI) that can construct any multideterminant wavefunctions.
This ansatz is a generalization of the Configuration Interaction (CI) wavefunction, where thecoefficients are parameterized by a weight function. By changing this function, we can reproduce
popular wavefunction structures, such as CI, Coupled-Cluster, Tensor Product States (TPS), andgeminal wavefunctions. The FANCI framework has been implemented as an open-source Python
package, and we can easily construct and optimize arbitrary multideterminant wavefunctions. Here,we will discuss the structures of the FANCI framework and its implications on wavefunction
properties, particularly the accuracy, cost and size-consistency.
We demonstrate the flexibility ofthis framework by constructing popular wavefunctions and modifying them to construct novel
wavefunctions. We aim to show that the FANCI structures can serve as a powerful framework foransatz development.
P-002

Transition State Search and Geometry Optimization
Xiaotian Derrick Yang and Paul W. Ayers

Geometry optimization is the key step in the computational modelling of chemical reactions. One
cannot resolve the electronic energy of the reactant and product without accurately determining thestructures. To efficiently locate the transition state(TS) structure of a chemical reaction, we developed
a new method to construct initial guess was developed based on internal coordinates interpolation
method.
Usually, internal coordinates (interatomic distances, angles, and torsions) are used for geometry
optimization because these coordinates provide an intuitive representation of geometric structures.
However, the redundancy leads to slow convergence and ill-defined torsion/dihedral angles. To
circumvent this problem, a set of non-redundant coordinates, reduced internal coordinates, wasintroduced. The performance of these new coordinates for representing molecular structure changes
was explored, and sophisticated quasi-newton optimization methods and trust radius methods for
optimizing reduced internal coordinates were proposed and tested. All these methods will be includedin the upcoming version of quantum chemistry package HORTON.
P-003

A tree tensor method for the simultaneous determination of multiple eigenstates
Yi Zhao1, Paul W. Ayers1, and C. Third2

In the field of photochemistry, transition metal, rare earth compound or temperature e_ects onmolecular magnets , where many electronic states are needed or it contain strong correlation. A
balance between accurate and calculation cost should be take into consideration. Here we propose amethod to solve many excited states at once by using tree tensor structure. For FCI wavefunction, eachbasis depend on only single orbitalΦic (qc).

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

POSTERS

Instead of usingΦic (qc) that depend on single electon, we design functionΦiw (qw)depend on
several orbitals and form a new basis by them. Each basis function for the node is a sum of product(SOP) of the basis function of its children in layer l-1.
(2)
By using a hievarchical basis in to tree tensor structure, the wavefunction is represented in ahierarchical CP-format. Followed with configuration interaction in this basis to solve for multiple
excited states so that the accuracy and speed of the calculation be significantly improved.

Program
P-004

International Workshop on Quantum Systems in Chemistry, Physics and Biology

29

Procrustes, A Python Package for Matrix Similarity Computation
Fanwang Meng

Procrustes analysis is concerned with matching two, or more, congurations of points. The term of
Procrustes was put forward by Hurley JR and Catell RB at University of Illinois, which named after
the ancient Greek mythological innkeeper, who brutally matched his guests to his special bed(stretching them or lopping off limbs). Here we show the python package for different kinds
Procrustes analysis, orthogonal, permutation, symmetric and some two sided Procrustes with one
transformation problems. Some examples were also given to show how this package works.
P-005

Research on the Isotopic Effect of the Carboxylation by RuBisCO Using
Free Energy Analysis

Tianlong Jiang1, Kenta Moriwaki1, Osamu Kobayashi2, Sebastian O. Danielache1, Shinkoh
Nanbu1
Ribulose-1,5-bisphosphate carboxylase/oxygenase, commonly known by the abbreviations“RuBisCO”, is an enzyme involved in the first major step of carbon fixation, a process by whichatmospheric carbon dioxide is converted by plants and other photosynthetic organisms to energy-richmolecules such as glucose. It is well known that a kinetic isotope effect occurs in the carboxylation
process. To describe the reaction, ONIOM-MD simulation has been employed. QM part of ONIOM
model was determined as a region which contains Mg2+ ion, RuBP (Ribulose-1,5-bisphosphate), CO2,
Lys175, Lys177, Asp203, Glu204, His294, Lys334 and KCX201, refer to the “FM20” cluster model .
A tunnel for CO2 has been observed in MD simulation and assuming the reaction path from the inlet of
CO2 to the product through the coordinate complex by Mg 2+, the simulations have been performed on
the several molecular configuration models with fixing the geometries between CO 2 and RuBP along
the tunnel. Thus free energy for these models could be obtained to determine the reaction rate
constant, k, from the velocity of the whole atoms from trajectories. Then the isotope effect α =k12CO2/k13CO2 could be estimated by changing mass of carbon.
P-006 Geometry-dependent band shift and dielectric modification of nanoporous Si nanowires
Wangbing Yu
In order to obtain a detailed understanding of the modulation of electronic properties in
nanoporous Si (np-Si) nanowires with containing ordered, nanometer-sized cylindrical pores, we
propose a theoretical method to clarify the band shift and associated with the dielectric modification
determined by the geometrical parameters, including nanowire diameter, pore size, pore spacing andporosity, based on size-dependent surface energy and atomic-bond-relaxation correlation mechanism.
Our results reveal that the self-equilibrium strain induced by the atoms located at inner and outersurfaces with high coordination number imperfection and elastic interaction among pores in np-Si
nanowires plays a dominant role in the band shift and dielectric depression. The tunable electronic
properties of np-Si nanowires with negative curvature make them attractive for electronic andoptoelectronic applications.
P-007

Complementarity via error-free measurement in a two-path interferometer

POSTERS

Yanjun Liu, Jing Lu and Lan Zhou*
We study both wave-like behavior and particle-like behavior in a general Mach–Zehnderinterferometer with an asymmetric beam splitter. An error-free measurement in the detector is used to
extract the which-path information. The fringe visibility V and the which-path information Ipath arederived, their complementary relation V + Ipath  1 is found, and the condition for the equality is alsopresented.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

30

International Workshop on Quantum Systems in Chemistry, Physics and Biology

P-008

First-principles calculations of strength and ductility of magnesium by solid solutes
Ziran Liu

Electron work function (EWF) is a simple and fundamental parameter which largely reflects or
characterizes the behavior of electrons in metals. This parameter can be used to guide the selection ofsolutes for effective modification of mechanical properties of Mg, an important metal for lightweightmaterials. From our prediction, adding solutes with EWFs lower than that of Mg can improve bothstrength and ductility of Mg, while adding elements with higher EWFs results in higher strength but
lowered ductility. This study reveals the electronic origin of such influences of solutes on the strengthand ductility of Mg and suggests an EWF-based principle or law for selecting appropriate solutes toachieve the optimal combination of strength and ductility for advanced Mg alloy.
P-009

Size-Tunable Band Alignment and Photovoltaic Conversion of MoS2/WSe2 van der
Waals Heterostructures
Yipeng Zhao and Gang Ouyang

Two-dimensional transition metal dichalcogenides (TMDCs) and based heterostructures flauntseveral fascinating properties that can address emerging market of energy conversion and storage
devices. TMDC monolayers are direct-bandgap semiconductors in range of 1-2 eV with remarkably
strong light-matter interactions, making it an important candidate for photovoltaic material. In addition,
the elimination of surface dangling bonds is beneficial to form van der Waals heterostructures
composed by different TMDCs despite the lattice mismatch. Ultrathin solar cell comprising of
MoS2/WS2 bilayers can attain power conversion efficiency (PCE) of 1%, corresponding toapproximately 1-3 orders of magnitude higher power densities than the traditional ultrathin solar cells.
The solar cells consisting of stacked MoS2 and WSe2 monolayers form a type II van der Waals
heterojunction and exhibit a PCE of 0.2%. Furthermore, simulation on atomically thin MoS2/WSe2
vertical heterojunction indicates the PCE of 1.13%. The high light absorption and impressive PCE of
TMDC heterostructures make them promising candidates for ultrathin photovoltaic devices.
In spite of several achievements on band alignment and photovoltaic conversion of van der Waals
heterostructures have been obtained, a systematic study to illustrate the size dependence ofphotoelectric properties from the perspective of atomistic origin is still lacking, and the relevant
physical mechanism is still ambiguous. For example, how to quantify the effect of band alignment andband offset of TMDC heterostructures on carrier recombination, and how to realize the optimized PCE
remain unclear. Therefore, in this study, we put forward an analytical method to address the bandalignment and solar conversion efficiency of TMDC van der Waals heterostructures in terms of
atomic-bond-relaxation correlation mechanism and detailed balance principle. Our results shown in
Figure 1 indicate that the efficiency of monolayer MoS2/WSe2 is ~1.70%, and the efficiency of
MoS2/WSe2 van der Waals heterostructures increases with thickness due to increasing opticalabsorption. Moreover, the underlying mechanism is clarified in Figure 2. Our method provides areliable and useful way for gaining insight into the van der Waals heterostructures charge transport andphotoelectric properties, such as recombination rate, photo-generated carriers, short circuit current,
open-circuit voltage and conversion efficiency. Moreover, the results are validated by comparing themwith the available evidence, providing the realistic efficiency targets and design principles.

POSTERS

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program
P-016

International Workshop on Quantum Systems in Chemistry, Physics and Biology

31Interface effect on thermal boundary resistance and phonon thermal
conductivity in Si/Ge core-shell nanowires
Liang Zhang and Gang Ouyang

Heat transfer through interface attracts much attention in these years. The existence of interface
between two dissimilar materials overheats nanoelectronics and impacts heat transfer greatly. It is achallenge how to modulate interface to tailor the thermal transport properties in nanodevices. However,many experimental and theoretical works have been made to explore the thermal boundary resistance(TBR) as well as the relationship between TBR and thermal transportations during the past decades.
Until now, it is still not very clear that what the physical mechanism is, such as, how size effectinfluences the microscopic parameters (bonding energy, e.g.) and further thermal transportation
properties; how surface/interface conditions (specular degree, e.g.) affects the TBR as well as thermal
conductivity (TC) in nanoheterostructures. In this study, in terms of atomic-bond-relation correlation
mechanism, we consider how size and interface strain affect TBR as well as phonon TC of Si/Ge
core-shell nanowires (CSNWs) using a kinetic formula. It was found that Si core or Ge shell thickness,
surface roughness and interface strain play key roles in modulating TBR as well as TC in Si/Ge
CSNWs. Fig. 1 (a) and (b) are the TC and TBR of Si/Ge CSNWs as a function of Si core concentration(percentage of core area to cross-section area) with a fixed cross section 11×11-unit cells, respectively.
Here P1=0.97, P2=0.5. We can see that the TC decreases firstly and then increases with increasing Si
core concentration, thus has a much lower value than that in pristine Si or Ge nanowires. On thecontrary, TBR enhances at first and then drops with increasing Si core concentration from 0 to 1. At themeantime, there is a peak when Si core concentration reaches about two-thirds. Both phonon velocitiesof the core and shells determine TBR. When Si core concentration increases and Ge shell concentration
decreases, mean phonon velocity of the core increases from 0 and phonon velocity of the shells
decreases from the value of that in pristine Ge. The rate of rise for phonon velocity of the core is larger
at first and then smaller than rate of decline for phonon velocity of the shells. TBR rises at first and thendrops, thus accounting for the existence of a peak in Fig. 1 (b). On the other hand, besides strong
phonon-boundary scattering in nanosize, the existence of TBR can also enhance phonon-interface
scattering, block phonon transportation and suppress phonon TC in Si/Ge CSNWs, thus accounts forthe existence of a minimum in Fig. 1 (a). This may put a way to modulate interface thermaltransportation in Si/Ge CSNWs. Significant decrease in TC with respect to bulk TC of materials andpristine nanowires proves that employing core–shell architectures for other possible thermoelectricmaterial candidates would serve valuable opportunities to achieve a better thermoelectric performance.
P-018

Ab initio Calculations for the Strain Modulation of Electronic Properties of MonolayerBlack Phosphorus

POSTERSZhe Zhang and Gang Ouyang
Recent advances in the fabrication of monolayer black phosphorus (MBP) call for a detailed
understanding of the physics underlying the electronic structure and related modulation by the methodof strain engineering. Herein, we present an analytic study to explore the uniaxial strain effect of band
structure in MBP based on first-principles calculations and atomic-bond-relaxation correlation
mechanism. The results from ab initio calculations show that the electronic band structure of MBP canbe modulated by strain, which can further change the size and type of bandgap (see red dots in Figure1). The change of bandgap in the x direction is also described in the Figure 1a. We found that the
bandgap decreases monotonically with increasing compression strain from the value of 0.87 eV for the
initial relaxed structure and reduces up to 0.76 eV at εx = -5% , while the bandgap increases with tensile
strain from original relaxed structure and comes to the maximum value of 0.92 eV at εx = 3%, thenreduces fleetly with larger tensile strain and drops to 0.86 eV at εx = 5%. The change of bandgap in they direction is shown in the Figure 1b. Evidently, the bandgap decreases monotonically with increasing
compression strain, while the bandgap increases with tensile strain from initial relaxed structure andreaches to 1.18 eV at εy = 5%. Moreover, we establish an analytic method and the predictions areshown the bandgap of MBP as a function of strain (see blue lines in Figure 1). The relaxations of bondlength and bond angle which induced by tensile strain play a significant role in the band properties. The
underlying mechanism on the strain-dependent band offset can be attributed to the variation of crystal
potential induced by the changes of bond length, strength and angle, providing a better understandingof the modulation of electronic properties with strain engineering.

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

32International Workshop on Quantum Systems in Chemistry, Physics and Biology

P-019

Program

Systematic study of the mechanism of super-heavy nuclei synthesis
Xiaojun Bao

The superheavy nuclear production mechanism can be described by fusion reactions with thedinuclear system concept, and in the concept the deformations of the two nuclei are always assumed tostay at their ground state, and there are nucleons transferring between them. Actually the two nuclei
have to deform due to very strong nuclear and Coulomb interactions between them. These
deformations can be described by a Fokker-Planck equation analytically, and by combining them witha master equation, which describes the nucleon transfer between nuclei, the superheavy nuclear
production cross sections are investigated systematically. The calculated results are in good agreementwith available data.With the dinuclear system concept, and by taking the hexadecupole deformation into consideration in addition to the quadrupole deformation, the hot fusion probability leading to thesynthesis of SHN is investigated systematically. The dependence of the evaporation residue crosssection (ERCS) to produce superheavy nuclei (SHN) on the isospin of colliding nuclei is analysed
within the dinuclear system (DNS) concept. The ERCSs are discussed in detail and compared withexisting experimental data. The fusion probabilities and surviving probabilities depend sensitively on
the neutron numbers of the target and projectile nuclei. The prospects for the synthesis of superheavy
nuclei (SHN) using radioactive beams are evaluated quantitatively within the framework of adinuclear system (DNS) concept. In the most of cases the intensities of radioactive beams are
significantly less than those of the stable beams, therefore using stable beam is predicted to be themost favorable method for producing SHN. In order to find a way which to produce superheavy nuclei(SHN), which appear in the gap between the SHN synthesized by cold fusion and those by hot fusion,or those so far have not yet been produced in the laboratory, we tried to make use of a set of projectile
isotopic chain, to use radioactive beam projectile, and to test symmetric fusion reactions for gaining
more neutrons to synthesize neutron richer SHN based on the DNS model via cold fusion reactions.
P-020

Insights into the All-Metal [Sb3Au3Sb3]3- Sandwich Complex from a QTAIM and StressTensor Analysis

Lingling Wanga, Yang Pinga, Roya Momena, Alireza Azizia, Tianlv Xua, Juan I. Rodríguezb, JamesS. M. Andersonc,d, Steven R. Kirka* and Samantha Jenkinsa*
A QTAIM investigation of the [Sb3Au3Sb3]3- sandwich complex is consistent with a previous
investigation and reveals all of the bond critical points (BCPs) to be closed-shell BCPs with a degreeof covalent character. All of the Sb--Au BCPs and Sb--Sb BCPs are found to possess metallicity. Fromthe stress tensor analysis, a topological instability in the Sb--Au BCPs and Sb--Sb BCPs is revealed
highlighting the need for an improved charge density. The topological instability is removed by using
the SR-ZORA method to describe relativistic effects.

P-021

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along
Dynamics Trajectories of a Light-Driven Rotary Molecular Motor

Lingling Wang, Guo Huan, Roya Momen, Alireza Azizi, Tianlv Xu, Steven R. Kirk,* Michael
Filatov,*and Samantha Jenkins*

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

POSTERSA quantum theory of atoms in molecules (QTAIM) and stress tensor analysis was applied toanalyze intramolecular interactions influencing the photoisomerization dynamics of a light-driven
rotary molecular motor. For selected nonadiabatic molecular dynamics trajectories characterized bymarkedly different S1 state lifetimes, the electron densities were obtained using the ensemble density
functional theory method. The analysis revealed that torsional motion of the molecular motor blades
from the Franck−Condon point to the S1 energy minimum and the S1/S0 conical intersection iscontrolled by two factors: greater numbers of intramolecular bonds before the hop-time and unusuallystrongly coupled bonds between the atoms of the rotor and the stator blades. This results in theeffective stalling of the progress along the torsional path for an extended period of time. This finding
suggests a possibility of chemical tuning of the speed of photoisomerization of molecular motors andrelated molecular switches by reshaping their molecular backbones to decrease or increase the degreeof coupling and numbers of intramolecular bond critical points as revealed by the QTAIM/stresstensor analysis of the electron density. Additionally, the stress tensor scalar and vector analysis wasfound to provide new methods to follow the trajectories, and from this, new insight was gained into
the behavior of the S1 state in the vicinity of the conical intersection.

Program
P-022

International Workshop on Quantum Systems in Chemistry, Physics and Biology

33

Exploration of the Forbidden Regions of the Ramachandran Plot (Φ-ψ) with QTAIM

Roya Momen1, Alireza Azizi1, Lingling Wang 1, Yang Ping 1, Tianlv Xu1, Steven R. Kirk*1, Wenxuan
Li2, Sergei Manzhos2 and Samantha Jenkins*1
A new QTAIM interpretation of the Ramachandran plot is formulated from the most and least
facile eigenvectors of the second-derivative matrix of the electron density with a set of 29 magainin-2
peptide conformers. The presence of QTAIM eigenvectors associated with the most and least preferred
directions of electronic charge density explained the role of hydrogen bonding, H---H contacts andglycine amino acid monomer in peptide folding. The highest degree of occupation of the QTAIM
interpreted Ramachandran plot was found for the glycine amino acid monomer compared with theremaining backbone peptide bonds. The mobility of the QTAIM eigenvectors of the glycine aminoacid monomer was higher than for the other amino acids and was comparable to that of the hydrogenbonding, explaining the flexibility of the magainin-2 backbone. We experimented with a variety ofhybrid QTAIM-Ramachandran plots to highlight and explain why the glycine amino acid monomer
largely occupies the ‘forbidden’ region on the Ramachandran plot. In addition, the new hybrid
QTAIM-Ramachandran plots contained recognizable regions that can be associated with concepts
familiar from the conventional Ramachandran plot whilst retaining the character of the QTAIM mostand least preferred regions.
P-023

Isomerization of the RPSB chromophore in the gas phase along the torsional
pathways using QTAIM

Ping Yang, Tianlv Xu, Roya Momen, Alireza Azizi, Steven R. Kirk *, Michael Filatov *, Samantha
Jenkins *A QTAIM investigation of the torsion in both the clockwise and counter-clockwise directions
about the  bonds of the retinal protonated Schiff base chromophore in the lowest electronically
excited state provided a detailed description of the changing bonding topology that was sensitive toboth the torsion and the direction of torsion. Analysis of the separate torsion calculations demonstrated
a clear order of preferred bonding torsion in terms of principles of maximizing bonding. Unusual
behavior of the bond ellipticity in the S1 state was found for the two less favorable bonds for torsion
and explained in terms of the presence of weak bonding interactions.
P-024

Fatigue and Photochromism S1 Excited State Reactivity of Diarylethenes
from QTAIM and the Stress Tensor

POSTERS

Ping Yang, Tianlv Xu, Roya Momen, Alireza Azizi, Steven R. Kirk *, and Samantha Jenkins*
The realization of technologically relevant functional systems from idealized photochromic
compounds remains elusive due to the double requirement that such switches must possess both highly
efficient photo-isomerization reactivity and extremely low fatigue over a large number of switchingcycles. Nowadays, improvements of the switching properties in complex diarylethene structures aremainly attained on a “trial and error” basis through chemical substitutions aimed at tuning thechemical properties of the core of the diarylethene. Therefore, we present new guiding principles toanalyze the first excited state reactivity of diarylethenes based on the Quantum Theory of Atoms in
Molecules (QTAIM) including the stress tensor. This approach straightforwardly provides consistenttheoretical justification to partner the already successful symmetric substitution patterns obtained fromexperiments. The guiding principles provided by QTAIM and stress tensor suggest more complex
asymmetric patterns should be included for the systematic design of new technologically relevant
functional compounds. The stress tensor trajectory Tσ(s) analysis is used to characterize thephotochromism reaction as reusable and the fatigue reaction as irreversible and find candidate sites foralteration by future experiment.
P-025

The normal modes of vibration of benzene from the trajectories of stress tensor
eigenvector projection space

Tianlv Xu, Mingxing Hu, Roya Momen, Alireza Azizi, Steven R. Kirk *, Samantha Jenkins *A QTAIM and Stress tensor eigenvector projection U  space formalism has been used to provide
a detailed description of the participation of each of the bonds of the four infrared active normal
modes of benzene. Analysis of the maximum U  space trajectory projections revealed a mixture of
C-C and C-H bonding characteristics. The four-infrared active U space trajectories were found to be
unique. The normal mode with the highest infrared intensity was the only mode with non-zeromaximum U space trajectory projections in the most preferred and least preferred directions for the
C-C and C-H bond critical points respectively.
Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

34

International Workshop on Quantum Systems in Chemistry, Physics and Biology

P-027

Distinguishing and Quantifying the Torquoselectivity in Competitive Ring-Opening
Reactions Using the Stress Tensor and QTAIM

Alireza Azizia, Guo Huana , Alejandro Morales-Bayuelob**, Tianlv Xua, Roya Momena, Lingling
Wanga, Yang Pinga, Steven R. Kirka and Samantha Jenkinsa*
Currently the theories to explain and predict the classification of the electronic reorganization due
to the torquoselectivity of a ring-opening reaction cannot accommodate the directional character of thereaction pathway; the torquoselectivity is a type of stereoselectivity and therefore is dependent on thepathway. Therefore, in this investigation we introduced new measures from quantum theory of atoms
in molecules and the stress tensor to clearly distinguish and quantify the transition states of the inward(TSIC) and outward (TSOC) conrotations of competitive ring-opening reactions of
3-(trifluoromethyl)cyclobut-1-ene and 1-cyano-1-methylcyclobutene. We find the metallicity (rb) of
the ring-opening bond does not occur exactly at the transition state in agreement with transition state
theory. The vector-based stress tensor response β was used to distinguish the effect of the CN, CH3,
and CF3 groups on the TSIC and TSOC paths that was consistent with the ellipticity ε, the total local
energy density H(rb) and the stress tensor stiffness . We determine the directional properties of the
TSIC and TSOC ring-opening reactions by constructing a stress tensor space with trajectories withlength l in real space, longer l correlated with the lowest density functional theory-evaluated totalenergy barrier and hence will be more thermodynamically favored.
P-028

Polymorph-Selective Assembly and Charge-Transfer Emissions of Organic Cocrystal
Microstructures for Photonic Applications
Yong Liu

Organic cocrystals, a single-phase crystal material assembled from two or more different
molecules through intermolecular non-covalent interactions, could exhibit distinct and unpredicted
optoelectronic properties and applications based on multicomponent synergistic and collective effects,
such as ambipolar charge transport, ferroelectrics and optical waveguide emissions, capturing wide
attentions and research interests. However, rationally tailoring the cocrystal luminescence properties,
particularly by controlling the mode of molecular packing (polymorph) instead of chemical alterationof the donor/acceptor molecules remains a great challenge, and meanwhile, the controlled synthesis oforganic cocrystals with regular shapes is also very difficult due to the elusive understanding ofpolymorph co-crystal formation mechanism until now. Here we controllable prepare two organic
cocrystal polymorphs with the same donor/acceptor stoichiometric ratio via a concentration-dependentliquid-phase self-assembly strategy. Two cocrystal polymorphs with the distinct 1D microribbon and2D microplate morphologies were obtained by changing the solution concentration of donor andacceptor molecules, which show excellent 1D/2D optical waveguide emissions, respectively.
Interestingly, the charge-transfer emissive dynamics of two types of cocrystal polymorphs are also very
different, which urges us to further investigate and understand the relationship between the packing
structures and photonic properties in this kind of cocrystal system. These results of controlling thematerial structures and photonic properties by modulating kinetic assembly process for fabricating
different microstructures, would provide enlightenment for the development of tailor-made mini-sized
devices for photonic integrated circuits.

POSTERS

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

35

Participants
List in alphabetical order
Akitomo Tachibana
Kyoto University
Kyoto
Japan
akitomo.tachibana99@gmail.com

Artur F. Izmaylov
University of Toronto
TorontoCanadaartur.izmaylov@utoronto.ca

Dahbia Talbi
University of Montpellier
Montpellier
Francedahbia.talbi@umontpellier.fr

Alain Dubois
CNRS, Université Pierre et Marie
Curie
Paris
Francealain.dubois@upmc.fr

Benliang Zhou
Hunan Normal University
ChangshaChina
blzhou@hunnu.edu.cn

Debashis Mukherjee
Indian Association for the
Cultivation of Science
KolkataIndia
pcdemu@gmail.com

Alexander V. Glushkov
University of Odessa
OdessaUkraineglushkovav@gmail.com

Chang Liu
Hunan Normal University
Changsha
China
273115472@qq.com

Eberhard K. U. Gross
Max Planck Institute ofMicrostructure Physics
Halle (Saale)
Germany
hardy@mpi-halle.mpg.de

Alia V. Tadjer
University of Sofia
Sofia
Bulgaria
tadjer@chem.uni-sofia.bg

Chao Kong
Hunan Normal University
Changsha
China
819209843@qq.com

Eric Suraud
University of Toulouse
Toulouse
Francesuraud@irsamc.ups-tlse.fr

Alireza Azizi
Hunan Normal University
ChangshaChina
a_azizi_83@yahoo.com

Chaohong Lee
Sun Yat-sen University
Guangzhou
Chinalichaoh2@mail.sysu.edu.cn

Erkki J. Brändas
Uppsala University
UppsalaSwedenerkki.brandas@gmail.com

Andrey A. Svinarenko
University of Odessa
OdessaUkrainesvinarenkoaa@gmail.com

Chao-Ping Hsu
Academia Sinica
TaipeiTaiwancherri@sinica.edu.tw

Eugeny V. Ternovsky
University of Odessa
OdessaUkraineternovskyev@gmail.com

Anlian Pan
Hunan University
Changsha
China
Anlian.pan@hnu.edu.cn

Congzhang Gao
Institute of Applied Physics andComputational Mathematics
BeijingChinaczgao88@hotmail.com

Fanwang Meng
McMaster University,
Hamilton
Canadafwmeng88@gmail.com

Anna Okopińska
Jan Kochanowski University
KielcePolandokopin@ujk.edu.pl

Cristina E Gonzalez Espinoza
McMaster University
Hamilton
Canadacrisbeth46@gmail.com

Frank E. Harris
University of Utah
Salt Lake City
USA
harris@qtp.ufl.edu

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

36International Workshop on Quantum Systems in Chemistry, Physics and Biology

ProgramGang Ouyang
Hunan Normal University
ChangshaChina
gangouy@hunnu.edu.cn

Jeng-Da ChaiNational Taiwan University
TaipeiTaiwanjdchai@phys.ntu.edu.tw

Jun LiTsinghua University
BeijingChinajunli@tsinghua.edu.cn

Georgi V. Vayssilov
University of Sofia,
Sofia
Bulgaria
gnv@chem.uni-sofia.bg

Jhih-Wei Chu
National Chiao Tung University
Hsinchu
Taiwanjwchu@g2.nctu.edu.tw

Jun-ya Hasegawa
Hokkaido University
HokkaidoJapan
hasegawa@cat.hokudai.ac.jp

Hadieh Monajemi
University of Malaya
Kuala Lumpur
Malaysiah.monajemi@hotmail.com

J. Z. Hui Zhang
New York University Shanghai
ShanghaiChinajohn.zhang@nyu.edu

Kailei Wang
Hunan Normal University
Changsha
China
869605900@qq.com

He Xiao
East China Normal University
ShanghaiChinaxiaohe@phy.ecnu.edu.cn

Jean Maruani
CMOA
Francemarjema@wanadoo.fr

Kaito Takahashi
Academia Sinica,
TaipeiTaiwankt@gate.sinica.edu.tw

Herbert A. Früchtl
University of St. Andrews
St. Andrews
U.K
herbert.fruchtl@st-andrews.ac.uk

Jian Liu
Peking University
BeijingChinajianliupku@pku.edu.cn

Kwang S. Kim
Ulsan National Institute of
Science and Technology
Ulsan
South Korea
kimks@unist.ac.kr

Hui Dong
Graduate School of Chinese
Academy of Engineering Physics
BeijingChinahdong@gscaep.ac.cn

Jianxin Song
Hunan Normal University
ChangshaChinajxsong@hunnu.edu.cn

Leman Kuang
Hunan Normal University
ChangshaChinalmkuang@hunnu.edu.cn

Hui Jing
Hunan Normal University
ChangshaChinajinghui73@foxmail.com

Jieci Wang
Hunan Normal University
ChangshaChinajcwang@hunnu.edu.cn

Liang Zhang
Hunan Normal University
Changsha
China973917025@qq.com

Hongrong Liu
Hunan Normal University
ChangshaChinahrliu@hunnu.edu.cn

Jieqiao Liao
Hunan Normal University
ChangshaChina
jqliao@hunnu.edu.cn

Libin Fu
Institute of Applied Physics
and Computational
Mathematics
BeijingChina
lbfu@gscaep.ac.cn

James S.M. Anderson
The University of Tokyo
Tokyo
Japan
james@tcl.t.u-tokyo.ac.jp

Jun HeCentral South University
ChangshaChinajunhe@csu.edu.cn

Liemao Cao
Hunan Normal University
Changsha
China
136355754@qq.com

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

37

Liliana Mammino
University of Venda
Venda
South Africa
sasdestria@yahoo.com

Min YuHunan Normal University
Changsha
China459952752@qq.com

Paul W. Ayers
McMaster University
Hamilton
Canadaayers@mcmaster.ca

Lingling Wang
Hunan Normal University
Changsha
China
1139493940@qq.com

Ming Lei
Beijing University of Chemical
Technology
Beijing
China
leim@mail.buct.edu.cn

Peng Zhang
Renmin University of China
BeijingChina
pengzhang@ruc.edu.cn

Ling Xu
Hunan Normal University
Changsha
China
xulingomchem@163.com

Mingbo Zhou
Hunan Normal University
ChangshaChinazhoumingbo@hunnu.edu.cn

Ping Yang
Hunan Normal University
Changsha
China
532484256@qq.com

Mang Feng
Wuhan Institute of Physics andMathematics
Chinese Academy of SciencesChina
mangfeng@wipm.ac.cn

Mingxing Chen
Hunan Normal University
ChangshaChinamxchen@hunnu.edu.cn

Pradeep R. Varadwaj
The University of Tokyo
Tokyo
Japan
pradeep@tcl.t.u-tokyo.ac.jp

Marco Nascimento
Federal University of Rio de Janeiro
Rio de Janeiro
Brazilchaer01@gmail.com

Mingzhi Wang
Hunan Normal University
Changsha
China
1026665397@qq.com

Qiang Zhao
Institute of High Energy
Physics,
Chinese Academy of SciencesChina
zhaoq@ihep.ac.cn

Marek J. Wojcik
Jagiellonian University
Kraków
Polandwojcik@chemia.uj.edu.pl

Nadine Halberstadt
Universite Toulouse
Toulouse
FranceNadine.Halberstadt@irsamc.ups-tlse.fr

Qiyuan Pan
Hunan Normal University,
Changsha,Chinapanqiyuan@hunnu.edu.cn

Masataka Nagaoka
Nagoya University
NagoyaJapanmnagaoka@is.nagoya-u.ac.jp

Nike Dattani
McMaster University
Hamilton
Canadadattani.nike@gmail.com

Rongzhen Liao
Huazhong University of
Science and Technology
Wuhan,
China
rongzhen@hust.edu.cn

Mengjie Wang
Hunan Normal University
ChangshaChina
mjwang@hunnu.edu.cn

Olga Yu. Khetselius
University of Odessa
OdessaUkraineokhetsel@gmail.com

Roya Momen
Hunan Normal University
ChangshaChinar.momen24@yahoo.com

Michael Filatov
Hunan Normal University,
Changsha,
China
mike.filatov@gmail.com

Paul A. Johnson
Université Laval
QuebecCanadapaul.johnson@chm.ulaval.ca

Rudolph A. Marcus
California Institute ofTechnology
CaliforniaUSA
ram@caltech.edu

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

38

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Program

Ruibo Wu
Sun Yat-sen University
Guangzhou
China
wurb3@mail.sysu.edu.cn

Taewon D. Kim
McMaster University
Hamilton
Canadakimt33@mcmaster.ca

Wei Zhang
Hunan Normal University
ChangshaChinawzhang0222@hunnu.edu.cn

Samantha Jenkins
Hunan Normal University
ChangshaChinasamanthajsuman@gmail.com

Tanja van Mourik
University of St. Andrews
St. Andrews
UKtanja.vanmourik@st-andrews.ac.uk

Weichang Zhou
Hunan Normal University
ChangshaChinawchangzhou@hunnu.edu.cn

Shangui Zhou
Institute of Theoretical Physics,
Chinese Academy of Sciences
BeijingChinasgzhou@itp.ac.cn

Tianlong Jiang
Sophia University
Tokyo
Japan
nostramemoria@eagle.sophia.ac.
jp

Wenjian Liu
Peking University
BeijingChinaliuwj@pku.edu.cn

Shinkoh Nanbu
University of Sophia
Tokyo
Japan
shinkoh.nanbu@sophia.ac.jp

Tianlv Xu
Hunan Normal University
Changsha
China
xutl@hunnu.edu.cn

Xiao Zheng
University of Science andTechnology of China
BeijingChinaxz58@ustc.edu.cn

Sol M. Mejía
Pontificia Universidad Javeriana
BogotáColombia
sol.mejia@javeriana.edu.co

Valentin. B. Ternovsky
University of Odessa
OdessaUkraineternovskyvb@gmail.com

Xiaoguang Wang
Zhejiang University
HangzhouChinaxgwang1208@zju.edu.cn

Songbai Chen
Hunan Normal University
ChangshaChina
csb3752@hunnu.edu.cn

Vasily V. Buyadzhi
University of Odessa
OdessaUkrainebuyadzhivv@gmail.com

Xiaojun Bao
Hunan Normal University
ChangshaChinabaoxiaojun@hunnu.edu.cn

Steven R. Kirk
Hunan Normal University
Changsha
China
stevenrkirk@gmail.com

Vladimir V. Tchernyi
Modern Science Institute at SAIBR
Moscow
Russiachernyv@list.ru

Xiaotian D. Yang
McMaster University
Hamilton
Canadayxt1991@gmail.com

Stijn Fias
McMaster University
Hamilton
Canadafiass@mcmaster.ca

Wangbin Yu
Hunan Normal University
ChangshaChina20172816@qq.com

Xin XuFudan University
Shanghai
Chinaxxchem@fudan.edu.cn

Su Yi
Institute of Theoretical Physics,
Chinese Academy of SciencesChina
syi@itp.ac.cn

Wangjun Lu
Hunan Normal University,
Changsha,China
wangjun_lu@sina.com

Xingqiu Chen
Institute of Metal Research,
Chinese Academy of
SciencesChina
xingqiu.chen@imr.ac.cn

Changsha, China - October 16-21, 2017
http://www.qscp2017.org

Program

International Workshop on Quantum Systems in Chemistry, Physics and Biology

Xinhua Peng
University of Science andTechnology of China
BeijingChinaxhpeng@ustc.edu.cn

Yong Liu
Hunan Normal University
ChangshaChinaliuyong0026@sina.com

Xiongjun Fang
Hunan Normal University
ChangshaChina
fangxj@hunnu.edu.cn

Yong Pei
Xiangtan University
XiangtanChinaypnku78@gmail.com

Xiongjun Liu
Peking University
Beijing
China
xiongjunliu@pku.edu.cn

Youwen Long
Institute of Physics,
Chinese Academy of Sciences
China
ywlong@iphy.ac.cn

Yanjun Liu
Hunan Normal University
ChangshaChinaliuyjhnu@163.com

Yuehui Zhou
Hunan Normal University
Changsha
China
1743867008@qq.com

Yasuteru Shigeta
University of Tsukuba
Tsukuba,Japanshigeta@ccs.tsukuba.ac.jp

Yuxi Liu
Tsinghua University
BeijingChinayuxiliu@tsinghua.edu.cn

Yi Zhao
Xiamen University
XiamenChinayizhao@xmu.edu.cn

Zhe Zhang
Hunan Normal University
Changsha
China
2357526108@qq.com

Yibo Lei
Northwest University
Xi’an
China
leiyibo@163.com

Zhihui Peng
Hunan Normal University
ChangshaChinazhihui.peng@hunnu.edu.cn

Yilin Zhao
McMaster University
Hamilton
Canadazhao229@mcmaster.ca

Zhiqiang Gao
National University of Singapore
Singaporechmgaoz@nus.edu.sg

Yipeng Zhao
Hunan Normal University
ChangshaChina1254900259@qq.com

Ziran Liu
Hunan Normal University
Changsha,Chinazrliu@hunnu.edu.cn

39

Changsha, China - October 16-21, 2017
http://www.qscp2017.org