POSTER ABSTRACT REFERENCE
Poster session (Friday 14:00-16:00)
P-1 A numerical approach to obtaining intermediate eigenvalues in electronic structure calculations
Dongjin Lee, Takafumi Miyata, Tomohiro Sogabe, Takeo Hoshi, and Shao-Liang Zhang
P-2 A numerical method for eigenvalue problems in the application of photonic crystals
Takafumi Miyata, Shao-Liang Zhang
P-3 Accelerating electronic structure calculations with mixed precision algorithms
Eiji Tsuchida and Yoong-Kee Choe
P-4 juRS - Massively Parallel DFT in Real-SpacePaul F. Baumeister, D. Wortmann, S. Bluegel
P-5 Development of multisite local orbitals in an O(N) DFT code CONQUEST
Ayako Nakata, David Bowler, Tsuyoshi Miyazaki
P-6 Computational study of the relationship between the molecular and electronic structures ofthe CuA site
Yu Takano, Orio Okuyama, Yasuteru Shigeta, Haruki Nakamura
P-7 Ab initio study of the nucleation of Ge dimers on the {105} facets of a Ge hut
S. Arapan, D. R. Bowler, and T. Miyazaki
P-8 Theoretical study of an natural base pair Ds-Pa in DNA using a linear-scaling DFT methodT. Otsuka, M. Arita, D. R. Bowler, T. Miyazaki
P-9 First-principle calculations of silicene on substrates
T. Ozaki, C.-C. Lee, H. Kawai, A. Fleurence, R. Friedlein, and Y. Yamada-Takamura
P-10 Atomic processes of oxygen plasma etching of graphene surfaces: A Car-Parrinello moleculardynamics study
Kenichi Koizumi, Mauro Boero, Yasuteru Shigeta, and Atsushi Oshiyama
P-11 Floating states that distribute in internal space
Yu-ichiro Matsushita, Atsushi Oshiyama
P-12 Structural exploration by scaled hypersphere search and force inversion
T. Endo, Y. Gohda and S. Tsuneyuki
P-13 A new method to optimize the Jastrow factor using the transcorrelated method and RPAMasayuki Ochi and Shinji Tsuneyuki
P-14 Ab initio prediction of superconducting transition temperatures based on SCDFT
Mitsuaki Kawamura, Yoshihiro Gohda, and Shinji Tsuneyuki
P-15 Atomistic studies on the reduced thermal conductivity of a thermoelectric clathrate Ba8Ga16Sn30
T. Tadano, Y. Gohda, S. Tsuneyuki
P-16 Effects of imurity hydrogen in rutile TiO2 : Density functional calculation
Kanako Yoshizawa, Yoshiki Iwazak, Yoshihiro Gohda and Shinji Tsuneyuki
P-17 First-principles simulation of water with a hybrid functional computed by graphicalprocessing units
Yoshihide Yoshimoto1

P-18 First-principles XPS study on defects: B clusters in Si
J. Yamauchi, Y. Yoshimoto, and Y. Suwa
P-19 Development of first principles molecular dynamics simulation under constant potential bias
Nicephore Bonnet, Tetsuya Morishita, Osamu Sugino, and M. Otani
P-20 Origin of electric double layer at NaClaq / {Au, Al, MgO} interfaces
K. Akagi
P-21 First-principles study of light emission from silicon and germanium
Yuji Suwa and Shin-ichi Saito
P-22 First principles calculation for electron-phonon dynamics in crystals under ultrashort laser pulses
Y. Shinohara, S.A. Sato, K. Yabana, T. Otobe, J.-I. Iwata, G.F. BertschP-23 Image of helium ion microscopy studied by applying the time-dependent density functional theory
Yoshiyuki Miyamoto, Hong Zhang, Angel Rubio
P-24 Path Integlal simulation for hydrogen bonded systems: Protonic quantum nature andH/D isotiope effectMasanori Tachikawa
P-25 Quantum Monte Carlo study of the binding of a positron to polar molecules
Yukiumi Kita and Masanori Tachikawa
P-26 The radiative transitions in TiO2-based nanosheets
Giacomo Giorgi, Maurizia Palummo, Letizia Chiodo, Angel Rubio, Koichi Yamashita
P-27 Multiple exciton generation and recombination dynamics in quantum dots
K. Hyeon-Deuk and O.V. Prezhdo
P-28 Symmetric band structures and asymmetric ultrafast electron and hole relaxation dynamics
in Si and Ge quantum dots
K. Hyeon-Deuk and O.V. Prezhdo
P-29 Quantum dynamical study of electronic transport through laser-irradiated graphene
Takashi Akiyama, Matsuto Ogawa and Satofumi Souma
P-30 Simulation of AC Response of Defective Metallic Carbon Nanotubes
Daisuke Hirai, Takahiro Yamamoto, Satoshi Watanabe
P-31 Theoretical Study on the Conductive Path in Cu/Ta2O5/Pt Atomic Switch
B. Xiao, T. Tada, T.K. Gu, A. Tawara and S. Watanabe
P-32 Electron transport through π-stack molecular junction
T. Tada and S. Watanabe
P-33 Efficient Relaxation of Magnetic Moments in Noncollinear DFT Calculations
Marcus Heide, Tomoya Ono
P-34 First-principles study on effects of interfacial oxidation in HfO2/SiO2/Si interfaces
Takashi Kojima and Tomoya Ono
P-35 Spin dependent transport in boron carbide nitride nanotube
Huy Duy Nguyen and Tomoya Ono
P-36 First-principles study on C removal from 4H-SiC(0001) surfaces and4H-SiC(0001)/SiO2 interfaces
S. Saito, S. Sato, Y. Morikawa, and T. Ono2

P-37 First-principles study and classical molecular dynamics on disorder of
4H-SiC(0001)/SiO2 interfaces
S.Sato, S.Saito and T.Ono
P-38 First principles study of long-range electric transport and thermopower of organometalliccomplex layers
H. Nakamura
P-39 Bias voltage dependances of STM images of diamino-terphenyl adsorbed on Si(001) surfaces
Masato Oda
P-40 Hydrogen bonding in hydroxyl groups on a metal surface
Ikutaro Hamada, Takashi Kumagai, Akitoshi Shiotari, Hiroshi Okuyama, Shinichiro Hatta andTetsuya Aruga
P-41 Computational Materials Design from basics to real applications
H. Kasai, W.A. Dino, H. Nakanishi
P-42 Mechanism of hydrazine adsorption and decomposition on metal surfaces
Mohammad Kemal Agusta, Hideaki KasaiP-43 Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni, Cu)
surfaces
Ryan Lacdao Arevalo, Mary Clare Sison Escano, Hideaki Kasai
P-44 Effects of Spin-polarization of Pt on Oxygen Dissociative Adsorption
M.C. Escano, T.Q. Nguyen, H. Nakanishi and H.Kasai
P-45 Electronic and Magnetic properties in Co[1ML]/Ni[2ML] multi-layer on W(110)K. Kojima, W. A. Dino, M. Suzuki, T. Yasue, K. Kudo, N. Akutsu, E. Bauer, T. Koshikawa and
H. KasaiP-46 Molecular Electronic and Vibrational Dynamics Induced by Surface Plasmon
Kuniyuki Miwa, Mamoru Sakaue, Hideaki Kasai
P-47 First principles investigation of work function variation in Cs-W(110) system at different
Cs coverage
A.A.B. Padama, K. Shimizu, Y. Kunisada, H. Nakanishi and H. Kasai
P-48 Molecular Orientation and Surface Site Dependence of Dissociative Adsorption of O2/Al(111)
K. Shimizu, W.A. Dino, H. Kasai
P-49 Effects of H2 Hindered Rotational States on the Ortho-Para H2 Conversion on Ag(111)
Y. Kunisada, H. Nakanishi, W. A. Dino and H. Kasai
P-50 Analysis of the structural and electronic properties of Pr2NiO4 oxide through first principles
calculations
S. M. Aspera, M. Sakaue, T. D. K. Wungu, M. Alaydrus, T. P. T. Linh, H. Kasai, M. Nakanishi
and T. Ishihara
P-51 The substitution influence on the ferroelectrics about Pb(Zr,Ti)O3
Kohei Oka, Hiroshi Nakanishi and Hideaki Kasai
P-52 First Principles Calculations on the Water and Anion Formation Reactions on Co-Ppy Cluster
A.G. Saputro, and H. Kasai
P-53 Multidimensional Generalized-ensemble Algorithms for Protein simulations
Ayori Mitsutake
3P-54 Computational Analysis of Electron Transfer Reaction by Photolyase/Cryptochrome Blue-Light
Photoreceptors
Ryuma Sato and Takahisa Yamato
P-55 Robustness Criteria of Hybridization of double-stranded DNA Sequences
Yusuke Hosaka, Hirotaka Ono
P-56 Extended DFT models of the I-DmoI active site reveal the presence of a third metallic binding site
A.S. Torralba, F.L. Gervasio
P-57 Molecular dynamics study of genus and genus distribution in unfolding process ofmacromolecules
M. Yamanaka
P-58 On-the-fly free-energy reconstruction using logarithmic mean-force dynamics
T. Morishita, S. G. Itoh, H. Okumura, and M. Mikami
P-59 Ab initio derivation of low-energy effective model based on constrained many-body
perturbation theory
Kazuma Nakamura, Yoshihide Yoshimoto, and Shiro Sakai
P-60 Derivation of Static Low-energy Effective Models by ab initio Downfolding Method
without Double Counting of Coulomb Correlations
M. Hirayama, T. Miyake and M. Imada
P-61 First-principles calculation of magnetocrystalline anisotropy in FePt and MnAl using maximally
localized Wannier functions
Taichi Kosugi
P-62 First-principles study on noncollinear magnetism and effects of spin-orbit couplingin 5d pyrochlore oxide Cd2Os2O7
Hiroshi Shinaoka, Takashi Miyake, Shoji Ishibashi
P-63 First-principles electronic structures of iron-based superconductors Ca4Al2O6Fe2P2 andCa4Al2O6Fe2As2
T. Kosugi, T. Miyake and S. Ishibashi
P-64 Canted antiferromagnetism in electron-doped CaMnO3 under epitaxial strains
Hiromasa Ohnishi, Shoji Ishibashi, and Kiyoyuki Terakura
P-65 Quasitparitcle self-consistent GW method in the linearized (APW+MTO) method
Takao Kotani and Hiori Kino
P-66 Frustrated electrons on the triangular lattice in a quasitwo- dimentional Mott insulator,Pd(dmit)2 salts
T. Tsumuraya, H. Seo, M. Tsuchiizu, T. Miyazaki and R. Kato
P-67 Time-dependent density-functional simulation of biphenyl molecule under strong laser pulses
J. Haruyama, C. Hu, and K. Watanabe
P-68 First-Principles Study of Dielectric Function of Boron Nitride Nanostructures
Hiroshi Goto, Jun Haruyama,Chunping Hu.and Kazuyuki Watanabe
P-69 Mechnism behind the high thermoelectric power factor of SrTiO3
K. Shirai and K. Yamanaka
P-70 Stable arrangement of impurities of copper in silicon by ab-initio cluclation
T. Fujimura, K.Shirai4P-71 First-principles study of α-tetragonal boron
Naoki Uemura, Koun Shirai
P-72 Chalcopyrite semiconductors CuInS2 and CuAlSe2 based ferromagnetic half metals
M. Shahjahan, T. Oguchi and K. Shirai
P-73 Spin-orbit interaction of multi-layer Bi (001) films
H. Kotaka, F. Ishii and M. Saito
P-74 First-principles calculations of hydrogen and lithium impurities in carbon nanomaterials
Mohammad Shafiul Alam and Mineo Saito
P-75 Computational design of photovoltaic materials with self-organized nano-structures
Y. Tani, K. Sato and H. Katayama-Yoshida
P-76 Control of phase separation and magnetism in LiZnAs-based magnetic semiconductors
K. Sato, D. V. Nguyen and H. Katayama-Yoshida
P-77 The interstitial codoping method for dilute magnetic semiconductors
H. Fujii, K. Sato, and H. K. Yoshida
P-78 Computational Materials Design for Superconductivity of Hole-doped Delafossite CuAlO2,AgAlO2 and AuAlO2
Akitaka Nakanishi and Hiroshi Katayama-Yoshida
P-79 Ab initio study on phase transition of carrier-doped BN between zinc-blende andrhombohedral structures
S. Nishida, H. Funashima, A. Nakanishi, K. Sato and H. Katayama-Yoshida
P-80 Study of thermoelectric properties of LaOMCh using abinito calcualtion
Hiroki Funashima
P-81 Design of magnetic anisotropy and its electric field induced variation in the ferromagnetic
ultra-thin films
Y. Taguchi, H. Kato, M. Nakamura, M. Obata, S. Haraguchi, M. Tsujikawa and T. Oda
P-82 Electronic Structures of adsorption Tl on the clean Tl/Si(111) surface
H. Kato, M. Obata, M. Nakamura and T. Oda
P-83 Non-equilibrium Green’s function method in the Korringa-Kohn-Rostoker method
M. Ogura and H. Akai
P-84 Development of first-principles electronic structure calculation code for large super cell systems
by using screened KKR method
S. Doi, H. Akai
P-85 Reformulated optimized effective potentials and its application with static random–phase-approximation correlation
Taro Fukazawa
P-86 A New Extension of Finite Element Method for Electromagnetic Fields in Excitonic Media
M. Uemoto and H. Ajiki
P-87 Enhanced magneto-optical effect in GaGdN/AlGaN magnetic semiconductor double quantum
well superlattices
Yi-Kai Zhou, Shuichi Emura, Shigehiko Hasegawa and Hajime Asahi

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