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Adopted FY2005 Shuji OGATA Atushi OSHIYAMA Masaki SATOH Toshikazu TAKADA Keiko TAKAHASHI Seiichiro TEN-NO Kimihiko HIRAO Mitsuhiro MATSU'URA Adopted FY2006 Masataka NAGAOKA Hiroyasu HASUMI Masahiko MACHIDA Masuhiro MIKAMI Keiji MOROKUMA Yasuhiro YAMANAKA Ryoichi YAMAMOTO Adopted FY2007 Yuriko AOKI Masatoshi IMADA Hideyuki USUI Akio KITAO Hiroshi NAKATSUJI Shinobu YOSHIMURA |
Research Directors / Research Themes Multi-scale Simulation of Condensed-phase Reacting Systems - Developing Coarse-Graining Theory and Reconstruction Method of Large-scale Atomic Data -
Multi-scale simulation of condensed-phase reacting systems is realized to coarse-grain and reconstruct the atomic data obtained by ab initio molecular dynamics (MD) simulations for solutions, surfaces and biopolymers. We study (i) coarse-graining techniques and coarse-graining evolution equations, (ii) reconstruction methods of nonequilibrium states via the maximum entropy principle, and (iii) QM/MM interface connecting molecular orbital theory and MD method, and apply them to specific cases to establish the basis for practical uses of the multi-scale simulation of condensed-phase reacting systems.
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