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Outline of Computational Materials Science Unit

Dr. Taizo SasakiDirector Taizo SasakiThis unit activity focuses on development of an advanced simulation technology for nano-materials research and explorations of basic rules for designing innovative functions. We apply the technologies and the knowledge to contribute the establishment of new paradigms for synthesizing novel materials.

Research Organization

Material Properties Theory Group

fps2Recent progress in the nanoscience requires the reconsideration of the conventional understanding of the material properties with help of the computational materials science and the state-of-the-art computer technologies. Our project is aimed to obtain the theoretical understanding and predictions of the material properties in terms of the quantum mechanical symmetry which governs the nanoscale properties and the non-empirical electronic theory.

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First-Principles Simulation Group

fps1In order to perform reliable simulations on very large systems, such as nano-structured materials, nano-scaled catalysts, and bio-systems, we have been developing a linear-scaling DFT method. With this method, we can employ DFT calculations on systems containing more than tens of thousands of atoms.
Electron transport properties of nano-structures such as atomic wires, molecular wires and defects in thin films have attracted much attention recently. We develop the first-principles calculation method to investigate the transport properties of such nano-structures.

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Thermodynamic Modeling Group

pstWe are applying various simulation techniques such as molecular dynamics, Monte Calro, cluster variation method, and phase field method to materials phenomena to clarify the physics behind them and to predict the microstructure and properties of practical materials.

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Location & Access

NIMSNIMSNational Institute for Materials Science (NIMS)
Computational Materials Science Unit (CMSU)
1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
TEL JPN-29-859-2000
FAX JPN-29-859-2601

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Research Groups in CMSU


Information of the next seminar
CMS seminar
date04 June 2014 (Wed.) 14:45 -- 15:30
speakerDr. Nicolae Atodiresei Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Germany)
titleAb Initio Insights into Molecular Electronics and Spintronics

This will be held at 1F Auditorium, WPI-MANA bldg., Namiki site, NIMS.