The 14th Asian Workshop on First-Principles Electronic Structure Calculations

PROGRAM

Program switch: S-1 -> A-15,A-16 -> S-4 -> S-1 (Oct. 31, 2011)

[Revised timetable (PDF)]

[A printer-friendly PDF file of the program] (update: Oct. 29, 2011)

[Abstracts of oral presentations]

[Abstracts of poster presentations] (update: Oct. 31, 2011)

Oct. 30 (Sun)18:00 Registration and get-together (18:00-20:00) Oct. 31 (Mon)9:30 Opening Y. Matsumoto

(Executive Vice President of the University of Tokyo)9:45 A-15 H. Ishii Order-N electron transport calculations for ballistic, diffusive and polaron transport regimes Transport 10:15 A-16 T. Tada Quantum transport and quantum information processing on single molecular junctions from first principles 10:45 Break (20min) 11:05 A-1 S. Han Universal features in band structures of crystalline and amorphous transparent onducting oxide Materials 11:35 A-2 Y.-S. Kim Cation composition effects on the electronic structure of amorphous oxide semiconductors 12:05 A-3 M. Zhao Spin-polarizaion and magnetism in cubic silicon carbide 12:35 Lunch (100min)

14:15 S-2 S. Goedecker Structure prediction of clusters and solids by the minima hopping global geometry optimization method Structure 15:00 A-4 C.M. Chang Ab-initio random structure search for metallic clusters 15:30 A-5 S. Ogata First-principles modeling of deformation and diffusion 16:00 Break (20min) 16:20 A-6 M.-Y. Chou Electronic structure of twisted multilayers of epitaxial graphene Topology 16:50 A-7 S.-H. Jhi Topological phase in Dirac fermionic heterostructures 17:20 A-8 H. Weng Half-metallic surface states and topological superconductivity in NaCoO _{2}Nov. 1 (Tue)9:30 S-3 M. Sprik Reactivity of valence band holes at the rutile TiO _{2}/water interfaceReactions and dynamics 10:15 A-9 W. Y. Kim Time-dependent density functional method for studying electron transfer at solid-molecule interfaces 10:45 Break (20min) 11:05 A-10 K. Yabana Time-dependent density functional theory for femtosecond electron dynamics in dielectrics 11:35 A-11 H.J. Xiang General theory for the ferroelectric polarization induced by spin-spiral order Multiferroics 12:05 A-12 K. Yamauchi Novel mechanisms for multiferroicity and magnetoelectric effects in transition metal oxides 12:35 Lunch (85min)

[International Organizing Committee Meeting]14:00 A-13 T. Miyake Electronic structure and correlation effects in iron-based superconductors Superconductors 14:30 A-14 H.J. Choi Orbital features in electronic and magnetic properties of iron pnictides and chalcogenides 15:00 S-4 M. Gillan Beyond DFT with quantum Monte Carlo and wavefunction-based quantum chemistry Methodology 15:45 Conference Photo 16:00 Poster (16:00-18:00) (*)18:20 Banquet (Sanjo Conference Hall in the Univ. Tokyo) Nov. 2 (Wed)9:30 S-1 R. Car Recent progress in first-principles simulations of water 10:15 A-17 L. He Systematically improvable optimized atomic basis sets for ab inito calculations Methodology 10:45 Break (20min) 11:05 A-18 Y.-C Chang First-principles calculations of large super cells and nanoclusters based on symmetrized basis 11:35 A-19 T. Ozaki Low-Order Scaling Density Functional Methods Based on Quantum Nearsightedness 12:05 Closing

(*) POSTER PRESENTATIONS

All those who chose `Oral or Poster' at the web registration are assigned to poster presentation.1 Sirichok Jungthawan

Posters can be put up during the conference at the lobby in front of the conference room.

The size of the board for each poster presentation is90cm(W) x 150cm(H).

Poster number will be announced soon.

“Effects of strain on gas separation properties of porous graphene Ebr> 2 Shiow-Fon Tsay

“Pt induced nanowires on Ge(001) surface Ebr> 3 Chung-Huai Chang

“First-principle studies of molecule adsorption on graphene: The adsorption-induced band Ebr> 4 Yoshihiro Gohda

“Structure and electronic properties of nitride interfaces Ebr> 5 Meng Hsiung Weng

“Density function theory study of the oxidation of CO on W(111) surface Ebr> 6 Yosuke Harashima

"Effect of Disorder and Electron-Electron Interaction near Metal-Insulator Transition in Doped Semiconductors using Density Functional Theory"

7 Jeongwoo Kim

“The band insulator Etopological insulator transition in chalcogenide heterostructure Ebr> 8 Ming-Hsien Lee

“Bond-Type Labeling for First-Principle Computed Core-Leve Spectra Ebr> 9 Kyung-Hwan Jin

“Epitaxy of graphene on the surface of Sb2Te3 topological insulator Ebr> 10 Jung-Hoon Lee (canceled)

“First-Principles Study of the Origin of Ferroelectricity in Orthorhombic YMnO_{3}E/FONT>

11 Jinwoong Kim

“Topological insulating phase of GeTe induced by atomic disorder Ebr> 12 Tay-Rong Chang

“Electronic Structure and Orbital Ordering of Superconductor HgxReO_{3}Ebr> 13 Yun-Wen Chen

“Finding the Reaction Pathways of Water Splitting on Polar and Non-Polar GaN Surfaces via Simulations Ebr> 14 Dorj Odkhuu

“A first-principles study of the electronic structures and magnetic properties of magnetite and ulvospinel Ebr> 15 Kim Jae Nyeong

Control of Multiple CDW Phase in SmNiC_{2}by Magnetism & Pressure Ebr> 16 Ten-Ming Wu

“Revisiting anomalous structures in liquid Ga Ebr> 17 Jeng-Da Chai

“Density Functional Theory with Fractional Occupations Ebr> 18 Ken-Ming Lin

“Strain effects on band gap of SWCNTs Ebr> 19 Ji-Hui Yang

“First-principles study of defect properties of zinc-blende MgTe Ebr> 20 Savas Berber

“Modifying the physical properties of carbon nanotubes: Chemistry on defects Ebr> 21 Jen-Hsien Wong

“Electronic properties of graphene/nanoribbon superlattices Ebr> 22 Jhih-Rong Huang

“MnFe2O4 in Single-Valence State Ebr> 23 Shao-Hua Chen

"Investigation of possible half-metal material on double perovskites Sr_{2}BB'O_{6}(B, B' = 3d transition metal) by first-principle calculations."

24 Mitsuaki Kawamura

"Ab initio prediction of superconducting transition temperature based on density functional theory for superconductors"

25 Hanhim Kang

“Non-Stoner Itinerant Ferromagnetism in Low-Dimension System Ebr> 26 Sheng-Chieh Huang

“Gapless Band Structure of PbPdO_{2}: A Combined First Principles Calculation and Experimental Study Ebr> 27 Yoshiyuki Miyamoto

“One-side dehydrogenation of graphane by asymmetric laser pulse Ebr> 28 Bo Xiao

“Theoretical investigation on the interaction between carbon monoxide and carbon nanotubes with single vacancy defect Ebr> 29 Maximilian Amsler

“Crystal structure prediction: a novel approach based on minima hopping Ebr> 30 Ji-Sang Park

“Stability and electronic structure of donor-pair defects in Si_{1-x}Ge_{x}alloy nanowires Ebr> 31 Young Jun Oh

“Boron segregation and effect of point defects in Si/SiO_{2}interface Ebr> 32 Hyeon-Kyun Noh

“Schottky barriers and work functions of Ni/HfO2 and Ni/SiO_{2}gate stacks Ebr> 33 Bharat Sharma

“Magnetism during adsorption of O2 on Pt segregated Pt_{3}Ni (111): Density Functional Study Ebr> 34 Alex Lee

“Electrical conductance and Anderson localization in carbon nanotubes with vacancy defects Ebr> 35 Seung Ill Hyun

“Magnetic Interactions in Fe-doped TiX_{2}(X=S, Se) Ebr> 36 Adisak Boonchun

“Critical Evaluation of the LDA + U Approach for Band Gap Corrections in Point Defect Calculations: The Oxygen Vacancy in ZnO Case Study Ebr> 37 Masato Morita

"Origin of huge difference in the vibrational spectra between OH-(H_{2}O)_{3}and OH-(H_{2}O)_{4}clusters Ebr> 38 Tetsuta Nagata

"First-principles calculation of transport properties of Al/GaN interface"

39 Jyh-Pin Chou

“New structural model for Na6Si3 magic cluster on Si(111)-7x7 surface Ebr> 40 Zhufeng Hou

“Interaction between Nitrogen Dopants and Native Point Defects in Graphene Ebr> 41 Shigeru Tsukamoto

“Electron transport through molecular junctions with thiloate–Au and carboxylate–Cu anchoring bonds Ebr> 42 Chih-Huan Chen

“Ab initio studies of structural and electronics properties, spin waves and exchange interaction, and Curie temperature in bulk Gadolinium Ebr> 43 Ching Cheng

“Structural and Magnetic Phase Transition of Fe, Co and Ni under Anisotropic Compression Ebr> 44 Hung-Lung Huang

“Ab Initio Studies of Electronic Structure, Magnetism and Ferroelectricity in BiMnO_{3}Ebr> 45 Naoto Umezawa

"Revisiting the mechanism of photocatalytic activities in N-doped TiO_{2}"

46 Hideo Sekino

“Time Evolution of Wavefunction by Quantum Walk Ebr> 47 Chunping Hu

“Multiple conical intersections in time-dependent density functional theory Ebr> 48 Taichi Kosugi

"Slab Thickness Dependence of Rashba Splitting on Au(111) Surface: First-Principles and Model Analyses Ebr> 49 Sathya Subramanian

“First principle study of doping HoMnO3 with lone pair cations Ebr> 50 Jae Won Yang

“Gap Opening of Bilayer Graphene by Dual Doping Method Ebr> 51 Masayuki Ochi

“Optimization of the Jastrow factor based on pseudo-variance minimization by the transcorrelated method for solids Ebr> 52 Shinya Nishino

"Li ion dynamics in Li_{4}GeS_{4}and Li_{3}PS_{4}: First Principle Electronic Structure Calculation and Long Time Tight Binding Molecular Dynamics Simulation"

53 Chang-Youn Moon

“Anisotropic Dirac-cone on the side surface of topological insulator Bi_{2}Se_{3}Ebr> 54 Yu Takano

“Coordination effects on the electronic structures of the CuA site in cytochrome c oxidase Ebr> 55 Xianlong Wang

“Study of the NMR chemical shifts of graphene clusters doped with nitrogen Ebr> 56 Michiaki Arita

"Theoretical studies on a gramicidin A channel using a linear-scaling DFT technique"

57 Ayako Nakata

“Long-range corrected spin-orbit TDDFT calculations Ebr> 58 Pakpoom Reunchan

“Theory of Chromium-doped SrTiO3 photocatalyst Ebr> 59 Yasuteru Shigeta

“Structural feature of entrance at a proton transfer pathway Ebr> 60 Giacomo Giorgi

“Excitons at the (001) surface of anatase: Spatial behavior and optical signatures Ebr> 61 Masato Sumita

“Water Contamination Effect on Liquid Acetonitrile / TiO_{2}Anatase (101) Interface for Durable Dye-sensitized Solar Cell Ebr> 62 Takao Tsumuraya

“First-principles study on structural and electronic properties of Pd(dmit)2 salts under high pressure Ebr> 63 Ryosuke Akashi

"Unconventionality of High-Tc Superconductivity in Layered Nitrides MNCl (M=Ti, Zr, Hf ): A Study based on Density-Functional Theory for Superconductivity"

64 Muhammad Farhan

“First principle calculations of Pressure driven Insulator to Metal Transition in SrMnSb_{2}Ebr> 65 Tatsuhiko Ohto

“Bias Dependent Switching Rate of STM-Induced Melamine/Cu(001) Switch Ebr> 66 Linh Nguyen

"Electronic Structure and Magnetic Properties of Undoped Fe Pnictide Materials - LaFeAsO"

67 Jun Haruyama

"Time-Dependent Density Functional Calculation of the Excited State Nuclear Forces"

68 Terumasa Tadano

"Thermal conductivity calculations of semiconductors from first-principles anharmonic lattice model"

69 Tomoki Kobori

"Electronic Structure Analysis of FKBP-ligands system based on FMO-LCMO"

70 Hyungjun Lee

“The Role of d-Orbitals in Rashba-Type Spin-Splitting in Noble Metal Surfaces Ebr> 71 Katsumasa Kamiya

“First-Principles Molecular Dynamics Study on Reaction Mechanisms of Nylon-6 Byproduct-Degrading Enzyme Ebr> 72 Takeru Sugiyama

“Development of First-Principles Maxwell+TDDFT Multi-Scale Simulator for Propagation of High-Intensity Laser Pulse Ebr> 73 Mohammad Alam

“First-principles calculations of mono-hydrogen and di-hydrogen in Graphene and Carbon Nanotubes Ebr> 74 Sergiu Arapan

“Recent Progress in a linear-scaling DFT code CONQUEST: parallel efficiency and optimization of local orbitals Ebr> 75 Tatsuya Shishidou

“Fermi surface and spin texture of the noncentrosymmetric superconductors Li_{2}Pd_{3}B and Li_{2}Pd_{3}B Ebr> 76 Hiromasa Ohnishi

“Weak ferromagnetism in the lightly electron-doped CaMnO_{3}Ebr> 77 Shinichi Motonaka

"First-principles study of the orbital state in antiferromagnetic FeO"

78 Hideyuki Kamisaka

“DFT-based First Principle Study of the Carrier Compensation Mechanism in Nb-doped Rutile TiO2 Ebr> 79 Masayuki Toyoda

“Order-N method for calculating orbital-dependent exchange Ebr> 80 Guan-De Li

“Long-range corrected meta-generalized gradient approximation density functional with dispersion corrections Ebr> 81 Hao Wang

“LDA+U study of PuO_{2}on ground state with spin-orbital coupling Ebr> 82 Ying-Cheng Li

“Effect of messenger on small protonated water cluster Ebr> 83 Hsin-An Chen

“A First Principles Calculation on Graphene-based Heterojunctions Ebr> 84 Yusuke Nomura

“Ab initio Derivation of Low-energy Models for Aromatic and C_{60}Superconductors Ebr> 85 Tsuyoshi Miyazaki

"Recent progress in a linear-scaling DFT code CONQUEST: parallel efficiency and optimisation of local orbitals"

86 Yoshinobu Akinaga

“Methanethiol on noble metal surfaces: Determination of reaction paths Ebr> 87 Kazuaki Kobayashi

“First-Principles Study of Various SiC polytypes Ebr> 88 Takao Otsuka

“Interaction energy and large-scale DFT calculations of DNA with unnatural base pair systems Ebr> 89 Cuong Nguyen

“Origin of the n-type Transport Behavior of C59N Encapsulated Semiconducting Single-Walled Carbon Nanotube Ebr> 90 Sho Iwasaki

“Electronic structure and magnetic properties of YMn_{2}Ebr> 91 Fumiyuki Ishii

"Spin-Polarized Electronic States and Rashba Effect in the Graphene on Ni(111)"

92 Keitaro Sodeyama

"Protonated carboxyl anchor for stable adsorption of N749 Ru dye (black dye) on TiO_{2}anatase (101) surface Ebr> 93 Hee Jung Kim

“The role of van der Waals interaction in FeSe superconductor Ebr> 94 Shusuke Kasamatsu

"Ab-initio study of the capacitance density of high-k nanocapacitors"

95 Sora Park

“Computational Study on the Transport Properties of Rigidly Interconnected Carbon Nano Foam Ebr> 96 Hyung-June Lee

“Ab Initio Study on H2S Sensing Mechanism of Functionalized Carbon Nanotube-based Sensors Ebr> 97 Jian-Hao Li

“Size and Lattice Effects of Plasmonic Properties of Na Spheres Investigated by Real-Time TDDFT Simulations Ebr> 98 Shotaro Doi

“Development of first-principles electronic structure calculation code by using real space screened KKR method Ebr> 99 Toshiaki Iitaka

"Low temperature structure of filled ice hydrogen hydrate: an ab initio molecular dynamics study"

100 Jer-Lai Kuo

“Low-temperature Phase Transitions in Ice by First-Principles Methods Ebr> 101 Seoung-Hun Kang

“First-Principles Study on Doping and Electric Field Effects of Carbon Nanotubes on Hexagonal Boron Nitride Substrate Ebr> 102 Chang-sun Lee

“Modeling of Punctured Nanotube Device Channels for Device Performance Enhancement Ebr> 103 Bon-Gil Koo

“Geometrical and Electronic Structures of Self-Assembled One-Dimensional Metal-Molecule Hybrid Chains: First Principle Study. Ebr> 104 Liang Li

“Stable structures of adsorption Tl on the clean Tl/Si(111) Ebr> 105 Marcus Heide

"Convergence of DFT Calculations: Rotated Magnetic Moments, Total Energy, and Forces"

106 Tetsuya Nagata

"First-principles calculation of transport properties of Al/GaN interface"

107 Masako Ogura

“Enhancement of magnetism of Fe by Cr and V Ebr> 108-1 Yu-ichiro Matsushita

"Analyses of relationships between stacking structures of sp3 network materials and their band gaps Ebr> 108-2 Yu-ichiro Matsushita

“Comparative study of hybrid functionals applied to condensed matters: structural and electronic properties"

109 Yasunobu Ando

“First-principles study of the electric double-layer capacitance at water-graphene interfaces Ebr> 110 Keisuke Sawada

"Magnetism and Transport Property of Graphene on Substrates"

111 Yoshiteru Takagi

"Band-Gap Engineering of Hydrogen-Potassium Graphite Ternary Intercalation Compound Thin films"

112 Bailey Hsu

"Current Streamline Flow on Current-Induced Effects in Highly Asymmetric Molecular Junctions"

113 Jaehoon Jung

"Controlling chemical reactivity of ultrathin oxide film by interface manipulation"

114 Hiroki Kotaka

"Fully relativistic calculation of Bi (001) films without inversion symmetry"

115 Hu Sung Kim

"Origin of Multiple Conductance Peaks in Single-Molecule Junction Experiments"

116

117 Koun Shirai

"Material design for superconductivity on semiconducting boron"