TACC2023 Scientific Program
Monday, September 4, 2023
13:00 -Registration Desk Open (Centennial Hall, School of Medicine)

Opening Session (Large Auditorium)
Chair: Tetsuya Taketsugu
15:00 15:30

Opening Ceremony

15:30 16:15

4PL-1. Plenary Lecture: Eiichi Nakamura"Cinematic Chemistry." Transforming Chemistry from Thermodynamics to Statistical Mechanics by VT-VV SMART-EM
Imaging

16:15 17:00

4PL-2. Plenary Lecture: Mark S. Gordon
The Effective Fragment Potential: An Ab Initio Force Field

18:00 20:00

Welcome Reception (Poplar-kan, Sapporo Beer Garden)

Tuesday, September 5, 2023
8:30 -Registration Desk Open (Frontier Applied Science Bldg.)

Plenary Lecture (Large Auditorium)
Chair: Hiromi Nakai
9:00 9:45

5PL-1: Gustavo E. Scuseria
Adventures in Strong Correlation

9:45 10:15

Coffee Break

10:15 10:30
10:30 10:45
10:45 11:00
11:00 11:15

11:15 11:30

11:30 11:45

11:45 12:00

5A1. Theory, Method, & Computation(Large Auditorium)
Chair: Chao-Ping Hsu

5B1. Machine Learning & Informatics(Suzuki Hall)
Chair: U. Deva Priyakumar

5C1. Condensed Phase(Seminar Room 2)
Chair: Hirofumi Sato5A1-1I: Tomas Kubar
Simulation of reactions in biomolecularcomplexes: Blending the flavors

5B1-1I: Keisuke Takahashi
Materials Informatics: Perspective andOpportunities

5C1-1I: Akihiro Morita
Transport and Reactions at LiquidInterfaces

5A1-3I: Ana-Nicoleta Bondar
Graph algorithm and graphical userinterface to dissect mechanisms ofmembrane receptor activation

5B1-3I: Johannes Hachmann
5C1-3I: Amalendu Chandra
Making Data Science Work for Chemistry Nonlinear one- and two-dimensional
vibrational spectroscopy of aqueousinterfaces with surfactants from acombination of simulations andquantum calculations
5A1-5I: Ksenia Bravaya
5B1-5I: Yousung Jung
5C1-5C: Kenji Iida
Simulating electron-mediated processes AI-Enabled Synthesis Predictions forDevelopment of Theoretical Approachin proteins: from mechanistic predictions Molecules and Materials
for Heterogeneous Solid-Liquid Interface
to observables
Under Bias Voltage
5C1-6C: Yoyo Hinuma
Searching maximally orthogonalized
supercells with given size for an arbitrary
crystal
5A1-7I: Vera Krewald
5B1-7C: Mikael Kuwahara
5C1-7I: Yasuteru Shigeta
The Marcus dimension: identifying the CADS - Data Analyzing, Manipulation and Computational studies on inhibition
nuclear coordinate for electron transfer Machine Learning Made Easy andmechanism of some metalloproteinsfrom ab initio calculations
Accessible

12:00 12:15

12:15 13:45

5B1-8C: Erickson Fajiculay
Memory efficient Incremental Kernel
Ridge Regression with a smart chunking
strategy
Lunch BreakTuesday, September 5, 2023
Plenary Lecture (Large Auditorium)
Chair: Emilio Martinez-Nunez
13:45 14:30

5PL-2: Satoshi Maeda
Ab initio reaction discovery through forward and backward kinetic simulations

14:30 15:00

Coffee Break
5A2. Theory, Method, & Computation(Large Auditorium)
Chair: Cheol Ho Choi

5B2. Chemical Reaction & Dynamics(Suzuki Hall)
Chair: Miho Hatanaka

15:00 15:15

5A2-1C: Masanori Tachikawa
5B2-1I: Thomas Weymuth
Quantum Monte Carlo study on positron Automated and Interactive Exploration
binding to atomic anion dimersof Chemical Reaction Networks

15:15 15:30

5A2-2C: Daisuke Yoshida
Positron binding and annihilation
properties of hydrogen bonded binary
molecular clusters
5A2-3I: Kimihiko Hirao
5B2-3I: Emilio Martinez-NunezThe core ionization energies calculated Automated reaction mechanism
by Delta SCF and Slater’s transition state discovery with AutoMeKin2021theory

15:30 15:45

15:45 16:00

16:00 16:15

16:15 16:30

16:30 16:45
16:45 17:00
17:00 19:00

5C2. Excited State & Spectroscopy(Seminar Room 2)
Chair: Yuriko Aoki
5C2-1I: Chaoyuan Zhu
Global switching algorithm for trajectorysurface hopping molecular dynamics
simulation within time dependent
density functional theory

5C2-3C: Aaditya ManjanathProbing chemical reaction dynamics
through excited-state time-dependentGW simulations
5C2-4C: Andrea Bonvicini
Quantum electrodynamics theory andcomputational implementation of thehyper-Rayleigh scattering optical activity
spectroscopy
5A2-5I: Piotr Piecuch
5B2-5I: Hiroko Satoh
5C2-5C: Yasuhiro Ikabata
Converging High-Level Coupled-Cluster Development and applications ofControlling factors for the minimum
Energetics via Semi-Stochastic, Selected- methods for efficient use of large
energy conical intersection: Theoretical
CI-Driven, and Adaptive CC(P;Q)
reaction route networks
investigation and application
Approaches
5C2-6C: Henry K. Tran
Anharmonic Vibrational Structure andSpectra using Vibrational Heat-BathConfiguration Interaction
5A2-7I: Seiichiro L. Ten-no
5C2-7I: Kiyoshi Yagi
5B2-7I: Woo Youn Kim
Selected coupled-cluster with F12
Efficient prediction of chemical reaction Anharmonic Vibrational Calculations ofcorrections
paths via graph theory and machine
Biomolecules and Polymers Based on
Local Coordinates
learning

5Po. Poster Presentation 1 (Centennial Hall, School of Medicine)Wednesday, September 6, 2023
8:30 -Registration Desk Open (Frontier Applied Science Bldg.)

Plenary Lecture (Large Auditorium)
Chair: Daniel M. Zuckerman9:00 9:45

6PL-1: David M. LeitnerModeling thermal transport in molecules

9:45 10:15

Coffee Break

10:15 10:30

6A1. Theory, Method, & Computation(Large Auditorium)
Chair: Satoshi Maeda

6B1. Biomolecule & Drug Design(Suzuki Hall)
Chair: Yasuteru Shigeta

6C1. Chemical Structure & Interaction(Seminar Room 2)
Chair: Kaito Takahashi

6A1-1I (ICReDD Lect.): Frank Neese
What is a Multireference State?

6B1-1I: Ayori Mitsutake
Investigating Protein Dynamics Using
Relaxation Mode Analysis

6C1-1I: Takako Kudo
Theoretical study of Si/C mixedanalogues of some hydrocarbons

6A1-3I: Debashree Ghosh
Machine learning configuration spaceand matrix product state ansatz

6B1-3I: Daniel M. Zuckerman
Rate constants for complex systems
from weighted ensemble simulation:
Successes and challenges

6C1-3I: Chin-Hui Yu
Quantifying Lone Pairs to Study Dative
Bonds

6A1-5I: Cheol Ho Choi
MRSF-TDDFT: A Good Way ofIntroducing Strong Correlation

6C1-5I: Miho Hatanaka
6B1-5I: Hiroshi Fujisaki
Weighted ensemble simulations applied Excited states of cerium photocatalysts
to conformational changes of proteins through a machine learning lens

10:30 10:45
10:45 11:00
11:00 11:15
11:15 11:30
11:30 11:45
11:45 12:00
12:00 12:15

12:15 -6B1-7I: Gerhard Hummer
6A1-7I: Hiromi Nakai
Chemical Concept for Understanding the Molecular simulations in the era of AI
and exascale computing
S0/S1 Minimum Energy ConicalIntersection

Excursion

6C1-7C: Tao Yang
Endohedral Metal-Metal-Bonding
Fullerenes
6C1-8C: Joyata Kumar Saha
Exploring the impact of various gases onplanarity and gas sensitivity ofconducting polymers using DTF study

Thursday, September 7, 2023
8:30 -Registration Desk Open (Frontier Applied Science Bldg.)

Plenary Lecture (Large Auditorium)
Chair: Hiroshi Nakatsuji
9:00 9:45

7PL-1: Eberhard K. U. Gross
The exact factorization, a universal approach to non-adiabaticity

9:45 10:15

Coffee Break

10:15 10:30
10:30 10:45
10:45 11:00

7A1. Theory, Method, & Computation(Large Auditorium)
Chair: Chaoyuan Zhu

7B1. Biomolecule & Drug Design(Suzuki Hall)
Chair: Masataka Nagaoka

7C1. Catalyst, Surface, & Clusters(Seminar Room 2)
Chair: Shigeyoshi Sakaki7A1-1I: Zhenggang Lan
Nonadiabatic Dynamics and Machine
Learning

7B1-1I: Dongqing Wei
AIDD and drug candidates by supercomputing: Anti-Aging, Cancer andCovid-19

7C1-1I: Michel Dupuis
Electronic Structure and Dynamics ofExcitons and Polarons in Fe2O3 for Solarto-Fuel Conversion

7A1-3I: Jian Liu
New Phase Space Formulation ofQuantum Mechanics for NonadiabaticSystems

7B1-3I: Toru Shiozaki
Quantum enhanced lead optimization
for small molecule drug discovery

7A1-5I: Kazuo Takatsuka
Persisting multi-dimensional
nonadiabatic interactions in densely
quasi-degenerate excited states

7B1-5C: Yuta Hori
Theoretical study for the active site inoxidized [NiFe]-hydrogenase

7C1-3C: Hajime Suzuki
2 Dimensional Dodecagonal Nitride andGraphenylene via First Principle
Calculations
7C1-4C: Thanaset Kititheerakul
Mechanisms of Nickel and Palladium
Catalyzed Ethylene and Carbon
Monoxide Copolymerization: A Density
Functional Study
7C1-5C: Phiphob Naweephattana
The Role of Organoaluminum andElectron Donors in the Propene Insertionon Ziegler Natta Cluster Model: A
Density Functional Study
7C1-6C: Andrey Lyalin
Role of interface effects in the catalytic
activity of h-BN for oxygen reduction andhydrogen evolution reactions

11:00 11:15

11:15 11:30

11:30 11:45

11:45 12:00

12:00 12:15

12:15 13:45

7B1-6C: Toyokazu Ishida
Theoretical Insight into Catalytic
Mechanism of GH11 Xylanase: ab initio
QM/MM Modeling based on Neutron
Structure
7A1-7C: Katherine N. Ferreras
Incorporating Dynamic Electron
Correlation into the SF-ORMAS-CI
Method via Pair-Density Functional
Theory7A1-8C: Pinku NathDevelopment of an automatedmethodology to identify key features ina dynamic of chemical reaction
Lunch Break

7C1-7C: Kanami Sugiyama
Reaction path search and its kinetic
analysis of methanol decomposition onPt(111) surface
7C1-8C: Lauren Takahashi
Catalyst Network Method: A nonmachine learning approach to designing
catalysts for methane oxidation

Thursday, September 7, 2023
Plenary Lecture (Large Auditorium)
Chair: Piotr Piecuch
13:45 14:30

7PL-2: Shuhua Li
Block-correlated coupled cluster methods for strongly correlated systems

14:30 15:00

Coffee Break
7A2. Theory, Method, & Computation(Large Auditorium)Chair: Rika Kobayashi

15:00 15:15
15:15 15:30
15:30 15:45
15:45 16:00
16:00 16:15

16:15 16:30

16:30 16:45

16:45 17:00

17:00 19:00

7B2. Chemical Reaction & Dynamics(Suzuki Hall)
Chair: David M. Leitner

7C2. Quantum Computing(Seminar Room 2)
Chair: Debashree Ghosh

7A2-1I: Ayako Nakata
7B2-1I: Srihari Keshavamurthy
Large-scale DFT calculations using multi- Dynamical implications of hilltops andsite support functions for materials with calderas
complex structures

7C2-1I: Kenji Sugisaki
Development of Quantum Algorithms forDirect Calculation of Energy Gaps

7A2-3I: Yuriko Aoki
Order-N Elongation method toward
multiscale calculations

7C2-3I: Wataru Mizukami
Approaching Quantitative Quantum
Chemical Calculations with Quantum
Computing

7B2-3I: Tamiki Komatsuzaki
A Structure of Timescale Hierarchy inReaction Network

7A2-5I: Feng Long Gu
7B2-5I: Elfi Kraka
7C2-5C: Bruno Senjean
Progress on the Computational Methods Reaction Mechanism - Explored with the Toward Density Functional Theory on
based on Non-orthogonal Localized
Unified Reaction Valley Approach
Quantum Computers
Molecular Orbitals(URVA)7C2-6C: Hiroshi C. WatanabeSequential optimal selections of singlequbit gates in parameterized quantum
circuits
7A2-7I: Dmitri G. Fedorov
7B2-7C: Takuro Tsutsumi
7C2-7I: Takeshi Yanai
Molecular binding and interactions
Analysis of Branching Reaction Dynamics Analytic nuclear energy gradients ofanalyzed with quantum-chemical
based on Reduced-dimensionality
state averaged DMRG-CASSCF theory
calculations
Reaction Space
7B2-8C: Tatsuhiro Murakami
Machine-learning analysis and moleculardynamics for the post-transition-statebifurcation
7Po. Poster Presentation 2 (Centennial Hall, School of Medicine)Friday, September 8, 2023
8:30 -Registration Desk Open (Frontier Applied Science Bldg.)

Plenary Lecture (Large Auditorium)
Chair: Mark S. Gordon
9:00 9:45

8PL-1: Chao-Ping Hsu
Dynamic disorder of nonpolar systems: machine-learned electron transfer coupling and outer-shell reorganization energy

9:45 10:15

Coffee Break

10:15 10:30

8A1. Theory, Method, & Computation(Large Auditorium)
Chair: Masanori Tachikawa

8B1. Biomolecule & Drug Design(Suzuki Hall)
Chair: Dongqing Wei

8C1. Catalyst, Surface, & Clusters(Seminar Room 2)
Chair: De-en Jiang

8A1-1I: Motoyuki Shiga
Brownian Chain Molecular Dynamics: A
path integral approach for vibrational
spectra8B1-1I: Edina Rosta
Enhanced Sampling Simulations ofBiomolecular Systems

8A1-3I: Satoshi Yabushita
On the applicability of the CPKS
equations without basis function
derivative terms to the IR intensities ofCH and OH vibrations

8B1-3I: Shigehiko Hayashi
Atomistically deciphering functional
activation processes of photoreceptor
proteins with hybrid molecularsimulations

8C1-1C: Ray Miyazaki
Identifying materials genes describingcatalytic CO2 hydrogenation: an AI
approach with theoretical andexperimental data
8C1-2C: Shengzhou Li
Large-scale DFT and machine learning
for the investigation of electronicstructure: a study on supported metallic
nanoparticles
8C1-3C: Ziyun Wang
Rational Catalyst Design for CO2
Electrochemical Reduction Reaction

10:30 10:45

10:45 11:00

11:00 11:15

11:15 11:30

8A1-5C: Yasunari Zempo
Spectrum analysis with TDDFT timeseries data

11:30 11:45

8A1-6C: Nobuhiko Akino
Spectrum Analysis of Organic Materials
by Real Space and Real Time TDDFT

11:45 12:00

8A1-7C: Shuta Fukuura
Lennard-Jones potential based particle
swarm optimization: A promisingalternative to density functional theory
calculations for geometry optimizationof host-guest nano-structures
8A1-8C: Yang Wang
Chemical insights from quantitative
resonance theory analysis of DFT wave
functions
Lunch Break

12:00 12:15

12:15 13:45

8C1-4C: Tomoko Yokaichiya
Effects of lateral interactions on surface
chemical reactions revealed by kinetic
Monte Carlo simulations with neuralnetwork potentials
8C1-5I: Akira Nakayama
8B1-5I: Fahmi Himo
The quantum chemical cluster approach Microscopic understanding of interface
as a tool in biocatalysis
at liquid/solid-oxide and molecularadsorption on the surface by neuralnetwork potentials

8B1-7C: Kai-Chung Lau
Gas Phase Reaction Mechanism andEnergetics of CH4 and V+ (5D and 3F) ion

8C1-7I: Karsten Reuter
Exploring Catalytic Reaction Networkswith Machine Learning

Friday, September 8, 2023
Plenary Lecture (Large Auditorium)
Chair: Kazuo Takatsuka
13:45 14:30

8PL-2: Nancy Makri
Real-Time Path Integral Methods for Exciton-Vibration Dynamics

14:30 15:00

Coffee Break

15:00 15:15
15:15 15:30
15:30 15:45

15:45 16:00

16:00 16:15

16:15 16:30

8A2. Chemical Reaction & Dynamics(Large Auditorium)
Chair: Akira Nakayama

8B2. Machine Learning & Informatics(Suzuki Hall)
Chair: Johannes Hachmann

8C2. Excited State & Spectroscopy(Seminar Room 2)
Chair: Masahiro Ehara

8A2-1I: Masataka Nagaoka
A Computational Molecular Technology
for Complex Reaction Systems: RedMoon Approach

8B2-1I: Randy Jalem
Designing solid electrolytes for all-solidstate batteries by high-throughput firstprinciples calculations and informatics
approaches8C2-1I: Benjamin Lasorne
Pseudo-fragmentation at meta substituted phenylene nodes within
conjugated dendrimers

8C2-3C: Sergio F. Sousa
8B2-3I: De-en Jiang
8C2-3I: Boris Le Guennic
Use of QM/MM Methods in Dissecting Locating hydrides in copper nanoclusters Magnetic and (chir-)optical properties of
the Role Played by Different Amino Acid by deep learning
lanthanide complexes through the prism
Residues in the Catalytic Mechanism ofof ab initio calculations
Plastic PET degrading Enzymes
8C2-4C: Yusuke Ootani
Density-Functional Tight BindingMolecular Dynamics Approach for
Deformation/Fracture Mechanisms of
Molecular Crystals
8C2-5C: Shun Yokoi
8C2-5I: M. Elena Martin
8B2-5I: U. Deva Priyakumar
Structural and Computational Insight
Molecular/Material generators: de novo Study of the photophysical andinto Dynamics and Intermediate State in design using artificial intelligencephotochemical properties of 3
Activation of Orexin 2 Receptorhydroxyflavone in ethanol solution.
Implicit vs explicit solvent models
8C2-6I: Michelle L. Coote (online)
Catalysing reactions with electric fields

16:30 16:45

8B2-7C: Fernando Garcia-Escobar
8C2-7C: Masahiro Higashi
Designing new Noble Metal-based
Computational analysis of excited-state
Water-Gas Shift Catalysts fromproperties of donor-acceptor linked
Literature Data
molecules in condensed phases
8B2-8C: Mikhail Tsitsvero
8C2-8C: Benjamin N. Frandsen
Prediction of NMR spectrum for dynamic Alien Atmospheric Chemistry andmolecules by machine learning: a case Spectroscopy involving Sulfur
study of trefoil knot molecule
Compounds

16:45 17:00

18:00 20:00

Banquet (Keio Plaza Hotel)

Saturday, September 9, 2023
8:30 -Registration Desk Open (Frontier Applied Science Bldg.)

Plenary Lecture (Large Auditorium)
Chair: Fahmi Himo
9:00 9:45

9PL-1: Feliu Maseras
The challenge of computational homogeneous catalysis

9:45 10:15

Coffee Break
9A1. Theory, Method, & Computation(Large Auditorium)
Chair: Shuhua Li

10:15 10:30

10:30 10:45
10:45 11:00
11:00 11:15

11:15 11:30

9B1-1: Satoshi Maeda
9C1-1I: Hirofumi Sato
Session Introduction: From the Interplay A multifaceted approach to variousof Theory and Experiment to Chemical chemical processes in condensed phasesReaction Design and Discovery by
Combining Computation, Informatics,and Experiment
9B1-2: Shigeyoshi Sakaki
How Much Can Theory Contribute to
Today’s Chemistry? Interplay between 9C1-3I: Shinji Saito
9A1-3I: Roberto Cammi
Quantum Chemistry at the high pressure Theory and Experiment, and Beyond
Structural change dynamics in proteins
with the eXtreme Pressure Polarizable
Continuum Model (XP-PCM)

and liquids
9B1-4: Yu Harabuchi
Theoretical Chemical Reaction Database
Based on Quantum Chemistry-Aided
Retrosynthetic Analysis (QCaRA) Toward
Chemical Reaction Discovery
9A1-5I: Masahiro Ehara
9B1-5: Tsuyoshi Mita
9C1-5C: Tamar Goldzak
Photofunctions of complex systems and AFIR-Based Reaction Design andSpin component scale MP2 methods fornanoclusters focusing on inverse design Realization: Three-component Reactions solids
approachusing Difluorocarbene and Free Radicals
9B1-6: Satoru Iwata
Mathematical Informatics for ChemicalReactions

9A1-7C: Takafumi Shiraogawa
Exploration of Chemical Space for
Designing Functional Molecules
Accounting for Geometric Stability

12:00 12:15

12:15 13:45

9C1. Condensed Phase(Seminar Room 2)
Chair: Amalendu Chandra

9A1-1I: Takahito Nakajima
Molecular Simulations and Informatics
on Fugaku

11:30 11:45

11:45 12:00

9B1. Maeda ERATO Special Session(Suzuki Hall)
Chair: Satoshi Maeda

9B1-8: Wataru Matsuoka
Virtual Ligand Strategy in Transition
Metal Catalysis Toward Computational
Catalyst Design
Lunch Break

9C1-6C: Makito Takagi
Theoretical study on excess
proton/deuteron in light/heavy water
solvent by using path integral molecular
dynamics method

Saturday, September 9, 2023
9A2. Theory, Method, & Computation(Large Auditorium)
Chair: Eberhard K. U. Gross
13:45 14:00
14:00 14:1514:15 14:30

9B2. Machine Learning & Informatics(Suzuki Hall)
Chair: Randy Jalem

9A2-1I: Takao Tsuneda
9B2-1I: Rika Kobayashi
9C2-1I: Kaito Takahashi
Reactive orbital energy theory serving
Machine Learning Interatomic Potentials Transition metal CO interaction revisitedthe foundation for the electronic theory in Chemistry and Materials Sciencewith a twist of spin
and revealing the driving forces ofreactions
9A2-3I: Xin Xu
Doubly hybrid functionals: From
molecules to extended materials

9B2-3I: Qiang Cui
Machine learning in QM/MMsimulations and analysis of protein
allostery

9A2-5I: Matthias Ernzerhof
The electron-centric approach to thecorrelation energy

9B2-5C: Bo Thomsen
Telling Hydrogen Isotopologues in Bulk
Water apart using Path Integral
Molecular Dynamics and Machine
Learning Potentials
9B2-6C: Ruben Staub
Accelerating Artificial Force Induced
Reaction path search with Neural
Network Potentials

14:30 14:45
14:45 15:00

15:00 15:15

15:15 15:30

9C2. Chemical Reaction & Dynamics(Seminar Room 2)
Chair: Yu Harabuchi

Coffee BreakPlenary Lecture (Large Auditorium)
Chair: Michel Dupuis
15:30 16:15

9PL-2: Hiroshi Nakatsuji
Quantum chemistry with accurate solutions of the Schrodinger equation

16:15 -Finale

9C2-3C: Seba Fuyutsuki
Clumped isotope effects during C2H6
recombination/dissociation reactions
calculated using ab-initio and canonicaltransition state theory