RIKEN Advanced Institute for Computational Science

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OVERVIEW 計算科学研究機構とは

Computational Molecular Science Research Team

Developing a Molecular Theory and Software for Predicting Reactions and Properties of Molecules

Theoretical molecular science, which predicts the properties and functions of large complex molecules such as nano-materials and biological molecules via molecular theoretical calculations, is steadily increasing in importance. However, the current theoretical underpinnings are not wholly satisfactory. Consequently, we aim to realize an updated theoretical molecular science by developing a molecular theory and calculation methods that can handle large complex molecules with high precision under a variety of conditions. Moreover, to utilize these achievements, we are developing software, named NTChem, that can run on the K computer. By making full use of the performance power of the K computer, we expect this software will be useful for creating new drugs and designing new materials.

Team Introduction

Original theorizing and K computer-compatible software is leading to a new theory-based science

Team Leader Takahito NAKAJIMA

Team Leader
Takahito NAKAJIMA

RIKEN AICS Annual Report
FY2015
(PDF 294KB)
FY2014
(PDF 349KB)
FY2013
(PDF 1.10MB)
FY2012
(PDF 1.39MB)
FY2011
(PDF 495KB)