Development and implementation of algorithms for massively parallel quantum chemistry calculations

2015 Fiscal Year Final Research Report

• Project/Area Number: 25730079
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: High performance computing
• Research Institution: Institute for Molecular Science
• Principal Investigator: ISHIMURA Kazuya 分子科学研究所, 理論・計算分子科学研究領域, 特任研究員 (80390681)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 量子化学 / スーパーコンピュータ / 並列計算 / 計算化学 / 巨大分子系 / オープンソースライセンス

Outline of Final Research Achievements

Algorithms for massively parallel quantum chemistry calculations were developed and implemented, and the developed program SMASH was released under the open source (Apache 2.0) license. It shows high parallel efficiency and CPU performance on 100,000 CPU cores of the K Computer. It is practical to calculate electronic structures and geometries of large molecules with relatively high accuracy. Frequently used routines such as one- and two-electron integral calculations are modularized to reuse easily. As applications, the structures of nano-sized gold clusters were calculated accurately, and the activation energy calculation of a chemical reaction using first-principle molecular dynamics was performed by combining with another program.

Free Research Field

計算化学