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Session I Date / Time Venue Chair 09:2010:05 Wednesday, 7 September 2011 / 09:2010:45 hrs Exploration, Level 4, Biopolis Y. Kawazoe, Tohoku University 1.1 [Plenary Lecture 1] GW Approach to Spectroscopic Properties of Materials: Defects, Nanostructures, Molecules, and Topological Insulators Steven G. Louie 1.2 [Invited] Carbon-based Porous Materials for Molecular Hydrogen Storage Jisoon Ihm Photo Taking Venue: To Be Announced Info-11
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Session 2A: Graphene and Related Materials I Date / Time Venue Chair 11:1511:45 Wednesday, 7 September 2011 / 11:1512:30 hrs Exploration, Level 4, Biopolis C. Zhang, National University of Singapore 2A.1 [Invited] Electronic Structures of Bilayer Graphene under External Perturbations Young-Woo Son Info-35 3
Technical Programme 11:4512:15 2A.2 [Invited] Electronic Structure of Twisted Multilayers of Epitaxial Graphene Mei-Yin Chou, Lede Xian, Zhengfei Wang and Salvador Barraza-Lopez 2A.3 Electronic Structure and Magnetism of Hydrogenated Graphene with Magnetic Impurities D. G. Kanhere, S. Haldar, P. Chandrachud and Biplab Sanyal 4
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Session 2B: Energy Materials Photovoltaics Date / Time Venue Chair 11:1511:45 Wednesday, 7 September 2011 / 11:1512:30 hrs Discovery, Level 4, Biopolis A. Danner, National University of Singapore 2B.1 [Invited] Controllable Self-Assembly and Electron Transfer: Molecular and Interface Engineering for Organic Photovoltaics Sheng Meng 2B.2 [Invited] Simulating Photoluminescence Spectrum of Nano Semiconductor Quang Vinh Lam, Chi Cuong Huynh, B. Capoen and S. Turrell 2B.3 Hexagonal TiO2 for Photoelectrochemical Applications Y. H. Lu and Y. P. Feng 4
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Session 3A: Graphene and Related Materials II Date / Time Venue Chair 14:0014:30 Wednesday, 7 September 2011 / 14:0015:30 hrs Exploration, Level 4, Biopolis Y. W. Son, Korea Institute for Advanced Study 3A.1 [Invited] Nearly Free Electron States in Graphene Nanoribbon Superlattices Jinlong Yang 3A.2 [Invited] Electronic Properties and Potential Applications of Graphene-based Superlattice Structures Chun Zhang 3A.3 Partial-Epitaxial Morphology of Graphene on the Si-Terminated SiC(0001) Surface V. Sorkin and Zhang Yong-Wei 3A.4 Strain Dependent Reduction Process of Graphene Oxide (GO): ReaxFF based on Molecular Dynamics Simulations Kyung Han Yun, Heechae Choi, Yubin Hwang, Dong Su Yoo and Yong-Chae Chung 5
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Technical Programme
Session 3B: Energy Materials Hydrogen Storage Date / Time Venue Chair Wednesday, 7 September 2011 / 14:0015:30 hrs Discovery, Level 4, Biopolis Karl Erik Birgersson, National University of Singapore
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3B.1 [Invited] Using Density Functional Theory for Materials Modeling: Implications Towards H-Economy Chiranjib Majumder
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3B.2 [Invited] First Principles Investigation on Potential Hydrogen Storage Materials Hiroshi Mizuseki and Yoshiyuki Kawazoe
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3B.3 [Invited] Hydrogen Storage in Mixed Clathrate Hydrate: Molecular Level Description of Thermodynamics Properties V. R. Belosludov, O. S. Subbotin, R. K. Zhdanov, R. V. Belosludov, H. Mizuseki and Y. Kawazoe
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Session 4A: Graphene and Related Materials III Date / Time Venue Chair Wednesday, 7 September 2011 / 16:0017:30 hrs Exploration, Level 4, Biopolis J. L. Yang, University of Science and Technology of China
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4A.1 [Invited] First Principles Design and Functionalization of Graphene and BN Sheet G. P. Das
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4A.2 [Invited] BN Doped Graphene Layers and Bilayers with Direct Band Gap Vijay Kumar and Prashant P. Shinde
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4A.3 Band Gap Engineering by Functionalization of BN Sheet A. Bhattacharya, S. Bhattacharya and G. P. Das
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4A.4 New Class of Magnetic Superatoms Prasenjit Sen, V. Chouhan, V. M. Medel, J. U. Reveles and S. N. Khanna
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Technical Programme
Session 4B: Transport Phenomena Date / Time Venue Chair 16:0016:15 Wednesday, 7 September 2011 / 16:0019:30 hrs Discovery, Level 4, Biopolis J. S. Wang, National University of Singapore 4B.1 Resonant AC Conducting Spectra in Quasiperiodic Systems Chumin Wang and Vicenta Sanchez 4B.2 Evaluating Thermal Property and Electrical Conductivity of PbS, PbSe, PbTe and CdTe Compounds by Molecular Dynamics Method Tosawat Seetawan and Hassakorn Wattanasarn 4B.3 Non Equilibrium Molecular Dynamics Simulation for Driving Thermal Diffusivity of Functionalized Single-Walled Carbon Nanotube Shuhei Inoue and Yukihiko Matsumura 4B.4 Understanding of Thermodynamical Properties of Functional Materials (Cu2 O, Ag2 O and Li2 O) From First Principles Calculations M. K. Gupta, R. Mittal and S. L. Chaplot 4B.5 [Invited] Length Dependence of Conductance and Thermopower in Aromatic Single-Molecule Junctions: First Principles Calculations and Comparison with Experiment S. Y. Quek, H. J. Choi, Steven G. Louie and J. B. Neaton 10
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17:3019:30 Poster Session @ Foyer, Level 4, Biopolis Chair: J. Tse, University of Saskatchewan
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Session 5 Date / Time Venue Chair 09:0009:45 Thursday, 8 September 2011 / 09:0010:45 hrs Exploration, Level 4, Biopolis V. Kumar, Dr. Vijay Kumar Foundation, India Plenary Lecture 2 Speculations about Making Nickelate High-Temperature Superconductors O. K. Andersen, Xiaoping Yang, P. Hansmann, A. Toschi and K. Held 5.1 [Invited] Mott-Like Transition in Heteratom Radical Nanomagnets John S. Tse 5.2 [Invited] Beyond Halogens Puru Jena Coffee Break Info-12
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Session 6A: Topological Insulator and Related Materials Date / Time Venue Chair 11:1511:45 Thursday, 8 September 2011 / 11:1512:30 hrs Exploration, Level 4, Biopolis S. Adams, National University of Singapore 6A.1 [Invited] Dirac Cone Dispersions in Classical Wave Systems C. T. Chan 6A.2 [Invited] Surface and Edge States in Topological Semimetals Shun-Qing Shen 6A.3 Stable Nontrivial Z2 Topology in Ultrathin Bi (111) Films: A First-Principles Study Zheng Liu, Chao-Xing Liu, Yong-Shi Wu, Wen-Hui Duan, Feng Liu and Jian Wu 13
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Session 6B: Nano & Bio Systems Date / Time Venue Chair 11:1511:45 Thursday, 8 September 2011 / 11:1512:30 hrs Discovery, Level 4, Biopolis K. Ohno, Yokohama National University 6B.1 [Invited] Electron-Hole Systems in a Bilayer Parabolic Quantum Dot: Self-Consistent Hartree-Fock Calculation Nguyen Hong Quang, Nguyen Duong Bo, Trinh Xuan Hoang and Nguyen Nhu Dat Info-39 14
Technical Programme 11:4512:15 6B.2 [Invited] Applications of the SCED-LCAO Molecular Dynamics: Nanostructures of Carbon and Silicon Carbide C. S. Jayanthi 6B.3 A Computational Study of the Cerebral Aneurysm Response through a Membrane Anisotropic Remodelling Model Roberto Contro, Dario Gastaldi, Giancarlo Pennati and Pasquale Vena 14
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Session 7A: 2D and 1D Materials Date / Time Venue Chair 14:0014:30 Thursday, 8 September 2011 / 14:0015:30 hrs Exploration, Level 4, Biopolis C. T. Chan, Hong Kong University of Science and Technology 7A.1 [Invited] Zitterbewegung in the Honeycomb Photonic Lattice Jinming Dong, Qifeng Liang and Yonghong Yan 7A.2 [Invited] Ferromagnetism in Assembled Two-Dimensional Carbon-Based Materials Qian Wang 7A.3 Electronic Band Structure of Si Nanosheets under External Strain Mina Park, Gyubong Kim and Kwang-Ryeol Lee 7A.4 Electronic Structures and Work Functions of BC3 Nanotubes Investigated by the First-Principle Method Tsung-Lung Li and Wan-Sheng Su 15
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Session 7B: Modeling Defects Date / Time Venue Chair 14:0014:30 Thursday, 8 September 2011 / 14:0015:30 hrs Discovery, Level 4, Biopolis K. R. Lee, Korea Institute of Science and Technology 7B.1 [Invited] Ab Initio Thermodynamic Modeling of Relative Stability, Shape and Relative Defect Concentration in Nanoscale Systems Salvy P. Russo 7B.2 [Invited] Development of Magnetic Potentials Coarse-Grained from Electronic Structure Calculations for Defect Modeling Duc Nguyen-Manh 7B.3 [Invited] First Principles Study of H Defects in SrTiO3 Sukit Limpijumnong, Jiraroj T. Thienprasert, Ittipon Fongkaew, M.-H. Du and David J. Singh 16
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Technical Programme
Session 8A: Modeling Interfaces and Dislocation Date / Time Venue Chair 16:0016:30 Thursday, 8 September 2011 / 16:0017:45 hrs Exploration, Level 4, Biopolis S. Q. Shen, University of Hong Kong 8A.1 [Invited] Multiscale Simulation Study of Si-SiOx Interface Mauludi Ariesto, Byung-Hyun Kim, Gyubong Kim and Kwang-Ryeol Lee 8A.2 [Invited] First Principles Modeling on Formation and Stability of Fcc-NdOx at Nd/Nd-Fe-B Interface Ying Chen, Satoshi Hirosawa and Shuichi Iwata 8A.3 Relaxation Methods for Molecular Statics Simulations of Dislocations Sebastian Echeverri Restrepo and Barend J. Thijsse 8A.4 [Invited] Performance of Materials Studio in Research and Development in Industry Abhijit Chatterjee 18
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Session 8B: Doping and Dynamics Date / Time Venue Chair 14:0014:15 Thursday, 8 September 2011 / 14:0015:15 hrs Discovery, Level 4, Biopolis S. Y. Quek, Institute of High Performance Computing 8B.1 Subtle Interplay between Hydrogen and Magnetism in Co Doped ZnO Y. B. Zhang, M. H. N. Assadi and S. Li 8B.2 Electronic Structure and Thermoelectric Properties of Doped SnO2 T. Chanapote, A. Srisaikam, A. Yangthaisong, S. Pabchanda and N. Tanpipat 8B.3 [Invited] The Role of Non-Conventional Supports for Single-Atom Platinum-based Catalysts in Fuel Cell Technology: A Theoretical Surface Science Approach Chang-Eun Kim, B. Delley, C. Stamp and Aloysius Soon 8B.4 Calculating Dynamical Quantities Properly using Car-Parrinello: Inuence of the Fictitious Orbital Mass H. C. Kang, S. W. Ong and B. X. B. Lee 8A.4 [Invited] Performance of Materials Studio in Research and Development in Industrya Abhijit Chatterjee Traveling from Biopolis to NTU Alumni Club Conference Banquet at Yunnan Garden @ NTU Alumni Club 19
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Session 9 Date / Time Venue Chair 09:0009:45 Friday, 9 September 2011 / 09:0010:45 hrs Exploration, Level 4, Biopolis G. P. Das, Indian Association for the Cultivation of Science ACCMS Award Lecture Ice Surface: Insights from Computer Simulation Enge Wang 9.1 [Invited] Role of Relativity in Lead Acid Battery & Catalysts in Hydrogen Storage Materials Rajeev Ahuja 9.2 [Invited] Theoretical Understanding of the Stability and Defect Properties of Cu2 ZnSn(S,Se)4 Solar Cell Absorbers X. G. Gong, S. Y. Chen, A. Walsh and S.-H. Wei 21
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Session 10A: Energy Materials Battery & Related Date / Time Venue Chair 11:1511:45 Friday, 9 September 2011 / 11:1512:30 hrs Exploration, Level 4, Biopolis P. Wu, Institute of High Performance Computing 10A.1 [Invited] The Nature of Ionic Bond Strength in Alkaline Compound and Exotic Inertness of Na Noejung Park, Dong Hyun Jung, Sang Soo Han and Seung-Hoon Choi 10A.2 [Invited] Computational Design of Fast Li+ ion Conductors for Solid State Batteries Stefan Adams 10A.3 Density Functional Study of LiN3 and KN3 Molecular Crystals under Pressure G. Vaitheeswaran 22
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Session 10B: QMC & GW Date / Time Venue Chair 11:1511:45 Friday, 9 September 2011 / 11:1512:30 hrs Discovery, Level 4, Biopolis T. Mohri, Hokkaido University 10B.1 [Invited] Material Simulations using Quantum Monte Carlo Ching-Ming Wei and Cheng-Rong Hsing Info-42 23
Technical Programme 11:4512:15 10B.2 [Invited] GW Approximation with Spin-Orbit Coupling: Application to Hg Chalcogenides F. Aryasetiawan and R. Sakuma 10B.3 Efcient GW Calculations using Eigenvalue-Eigenvector Decomposition of the Dielectric Matrix Huy-Viet Nguyen, T. Anh Pham, Dario Rocca and Giulia Galli 23
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Session 11A: Nanomaterials Date / Time Venue Chair 14:0014:30 Friday, 9 September 2011 / 14:0015:30 hrs Exploration, Level 4, Biopolis D. Kanhere, Pune University 11A.1 [Invited] Optical Properties of Graphene Derivatives Xi Zhu and Haibin Su 11A.2 Molecular Dynamics Simulation for the Thermal Dissociation Process of Titanium-Carbide Cluster Shinsuke Yoshida, Shuhei Inoue and Yukihiko Matsumura 11A.3 Reliable Prediction of Stable Nanoalloy Structures and their Catalytic Properties via First-Principles Methods Teck L. Tan, Kewu Bai and Ping Wu 11A.4 Design of Metal-Organic Framework Materials for Selective Gas and Drug Separation: The Role of Host-Guest Interaction Rodion Belosludov, Hiroshi Mizuseki and Yoshiyuki Kawazoe 11A.5 Origin of Long-Range Ferromagnetic Ordering Among Metal-Organic Frameworks with Antiferromagnetic Dimeric-Cu(II) Building Units Lei Shen, Jiabao Yi, Bangchuan Zhao, Shuo-Wang Yang, Shengchang Xiang, Man-Fai Ng, Lan Wang, Jun Ding, Banglin Chen and Yuanping Feng 24
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Session 11B: Mixed Bases & Multiscale Approaches Date / Time Venue Chair 14:0014:15 Friday, 9 September 2011 / 14:0015:30 hrs Discovery, Level 4, Biopolis X. G. Gong, Fudan University 11B.1 Proton Dynamics in Ice Phases under High Pressure Toshiaki Iitaka 11B.2 Development of All-Electron Mixed-Basis ab initio Program TOMBO and Application for Developing Hydrogen Storage Materials Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno and Yoshiyuki Kawazoe 26
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Technical Programme 14:3015:00 11B.3 [Invited] All-Electron Mixed basis Approach DFT and Beyond Kaoru Ohno 11B.4 [Invited] On the Development of a First-Principle based Multi-Model Method to Study Water Jer-Lai Kuo 26
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Session 12A: Modeling Surfaces & Calling from Experimentalists Date / Time Venue Chair 16:0016:30 Friday, 9 September 2011 / 16:0017:30 hrs Exploration, Level 4, Biopolis H. B. Su, Nanyang Technological University 12A.1 [Invited] Entropy and Negative Temperature Effects on the Si(001) Surface M. W. Radny and D. B. Belcher 12A.2 Effects of Alloying Additions on the Absorption of Sulfur and Hydrogen Sulde on the Nickel Surfaces Oleksandr I. Malyi, Zhong Chen and Ping Wu 12A.3 Ru-Induced Ferromagnetism in Charge-Ordered Antiferromagnetic Compound Bi0.6Ca0.4 Mn1x Rux O3 : Magnetic, Electrical Transport and Magnetocaloric Studies V. S. Kumar and R. Mahendiran 12A.4 [Invited] An Experimental Method: Ultraviolet-Vacuum Ultraviolet Magneto-Optical Spectroscopy Ellipsometry on Strongly Correlated Electron Systems Andrivo Rusydi 27
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Session 12B: Techniques and Applications to Other Systems Date / Time Venue Chair 14:0014:30 Friday, 9 September 2011 / 14:0017:45 hrs Discovery, Level 4, Biopolis J. L. Kuo, Academia Sinica 12B.1 [Invited] Short Range Ordering and Local Displacement of Alloys Studied by CVM Tetsuo Mohri 12B.2 Solubility Products in Steels from First-Principles Calculations Tetyana Klymko, Chaitanya Krishna Ande and Marcel Sluiter 12B.3 Structural, Electronic and Elastic Properties of Some B2 Type Intermetallic Compounds Sankar P. Sanyal Info-44 29
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