Organizers:

Representative

Masanori KOHYAMA	National Institute of Advanced Industrial Science and Technology

Co-Organizers

Yoshiyuki KAWAZOE	Tohoku University
Isao TANAKA	Kyoto University
Satoshi WATANABE	The University of Tokyo
Craig FISHER	Japan Fine Ceramics Center

Correspondence

Masato YOSHIYA	Osaka University	yoshiya@ams.eng.osaka-u.ac.jp

Scope:

Computational materials science and engineering, including computer-aided materials design and processing, play important roles in the research and development of a vast range of materials. This can be attributed primarily to the astonishing advances in high-performance computing and development of robust theories and efficient computational algorithms that have occurred over the last three decades. This symposium aims to push forward the frontiers of computational materials science and engineering, particularly in the areas of electronic materials and energy- and environment-related materials.

Topics:

The followng topics are welcome:

• Applications of computational materials science to various nano-structures, materials properties and phenomena, and materials design of novel materials;
• Simulations of various phenomena in devices or during materials processing, such as electron or ion-beam irradiation, CVD, crystal or thin-film growth, hetero-epitaxial growth, Schottky-barrier heitghts, oxidation, diffusion, etc.;
• Extension of computational schemes to various complex or novel properties or phenomena, such as multiferroic properties, quantum conductivity, redox reactions, electrochemical phenomena, atomic-scale dielectric permittivity, free energies including various entropy terms, fracture and deformation, catalytic reactions, etc.;
• New schemes to deal with large systems or multi-scale phenomena (i.e., different length- or time-scale hierarchies), such as order-N, hybrid or multi-scale schemes, meta-dynamics, etc.;
• New theories or schemes to improve upon the accuracy of ab initio methods, such as hybrid functionals, quantum Monte Carlo, the GW approximation, multi-configurational HF theory, or time-dependent DFT schemes, etc.;
• Efficient algorithms or programing for next-generation supercomputers or massively-parallel supercomputers;
• Simulations of experimental imaging or spectroscopy, such as SPM-image simulations, XANES/ELNES simulations, etc.;
• Data mining for materials design, including the use of genetic algorithms, combinatorial computing, etc.

Keynote Speakers:

Jisoon　IHM	School of Physics, Seoul National University

Lecture title: Computational Design and Experimental Synthesis of Hydrogen-storage Nanomaterials

Georg　KRESSE	Computational Materials Physics, Faculty of Physics, University of Vienna

Lecture title: The many electron Schroedinger equation: improved descriptions and applications to materials science

Invited Speakers:

Stefan ADAMS	Department of Materials Science and Engineering, Faculty of Engineering, National University of Singapore

Lecture title: Ion Transport in Solid Electrolytes from Simulations with Bond-Valence Based Force-Fields

Mads BRANDBYGE	DTU Nanotech Department of Micro and Nanotechnology, Technical University of Denmark

Lecture title: Transport properties and atomic dynamics of nanoconductors from first principles calculations

Gour Prasad DAS	Department of Materials Science, Indian Association for the Cultivation of Science

Lecture title: First-principles design and functionalization of Graphene-like 2D nanostructures

Claude EDERER	ETH Zurich

Lecture title: Combining first principles electronic structure calculations for transition metal oxides with model approaches

Yuan Ping FENG	Department of Physics, Faculty of Science, National University of Singapore

Lecture title: Materials and Devices for Spintronics: First Principles Investigations

Seungwu HAN	Department of Materials Science and Engineering, Seoul National University

Lecture title: Band structures and scattering mechanism of semiconducting oxides

Shoji ISHIBASHI	Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology

Lecture title: Electronic structure calculation with two-component relativistic formalism

Junichi IWATA	Department of Applied Physics, University of Tokyo

Lecture title: First-principles electronic structure calculations for 100,000-atom systems with real-space density functional theory code

Jer-Lai KUO	Institute of Atomic and Molecular Sciences, Academia Sinica

Lecture title: Water on GaN Surfaces

Sheng MENG	Institute of Physics, Chinese Academy of Sciences & Beijing National Lab for Condensed Matter Physics

Lecture title: Electron dynamics for renewable energy: applications to organic photovoltaics and water photosplitting

Takeshi NISHIMATSU	Institute for Materials Research, Tohoku University

Lecture title: Molecular dynamics simulations of bulk and thin-film ABO3 perovskite-type ferroelectrics

Shigenobu OGATA	Graduate School of Engineering Science, Osaka University

Lecture title: Modeling and simulation of atomic diffusion and creep deformation

Taisuke OZAKI	Research Center for Simulation Science, Japan Advanced Institute of Science and Technology

Lecture title: Massively parallelized O(N) Krylov subspace method for large-scale density functional calculations

Karsten REUTER	Technical University Munich

Lecture title: Beat the heat: Watching phonons getting all excited during O2 dissociation at metal surfaces

Osamu SUGINO	Institute for Solid State Physics, University of Tokyo

Lecture title: Development of a First-Principles Molecular Dynamics Simulation Scheme for Electrochemically Biased Solid-Liquid Interface

Zhongchang WANG	World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University

Lecture title: Atom-by-Atom Structural and Electronic Analysis of Interfaces and Grain Boundaries in Electronic Ceramics

Takahiro YAMAMOTO	Department of Liberal Arts, Faculty of Engineering, Tokyo University of Science

Lecture title: Heat Transport in Carbon Nanotubes: Non-Equilibrium Green's Function Simulation

Sponsors:

Ryoka Systems Inc.

Concurrent Systems Ltd.