Computational Materials Science Center

Aiming to build the theoretical structure in materials design, by clarifying the properties/phenomena of materials

We aim to develop an advanced simulation technology for nanomaterials research. This technology is designed to clarify the structure-function relationship of nanomaterials, and to explore basic rules for designing innovative functions. This will make a great contribution to the establishment of new paradigms for synthesizing novel materials.

Managing Director's Greeting

Managing Director: Takahisa OHNO

Computational materials science is indispensable as a foundational research technology for materials developments and improvements supporting life in society. At NIMS Computational Materials Science Center, we seek to pursue – through promotion of theoretical foundation-building by realizing new functions for next-generation materials at the nanometer level and through refinement of design rules – discovery of novel properties/functions.

See the website of Computational Materials Science Center

Groups

First-Principles Simulation Group 1

So as to carry out highly-detailed simulations for large-scale targets like nanostructural materials, nanocatalysts and biomaterials, we develop methods for first-principles Order-N computation as well as software programs.

Group Leader	Takahisa OHNO
Group Member	Etsuo NAKADA	Tsuyoshi MIYAZAKI	Hiori KINO
Group Member	Masamichi NISHINO	Jun NARA

Group's web page

First-Principles Simulation Group 2

By applying the first-principles (ab initio) theory which removes approximations to the utmost, we seek to develop methods of deriving respective features of materials from nanoscale electron movements.

Group Leader	Taizo SASAKI
Group Member	Kazuaki KOBAYASHI	Masao ARAI	Igor V Solovyev
Group Member	Shigeru SUEHARA	Junichi INOUE

Group's web page

Particle Simulation & Thermodynamics Group

Through particle simulations that apply molecular dynamics and Monte Carlo methods or statistical thermodynamics calculations using cluster variation and phase-field methods, we seek to establish structural forecasting methods for elucidating mechanisms of phase transformations, precipitations and the like as well as control of materials at the nanostructural levels.

Group Leader	Hidehiro ONODERA
Group Member	Toshiyuki KOYAMA	Masato SHIMONO	Masahiko KATAGIRI
Group Member	Taichi ABE	Machiko ODE	Yoshihiko NONOMURA

Group's web page

Centers Brochure

Download Brochure (PDF: 1.4MB) (PDF:1.35MB)

Contact to Center

Computational Materials Science Center, NIMS

1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047 JAPAN

TEL. +81-29-859-2671

E-Mail:

Location Map