Development of computational techniques for optical materials and its applications using time dependent density functional method

2015 Fiscal Year Final Research Report

• Project/Area Number: 25390158
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Computational science
• Research Institution: Hosei University
• Principal Investigator: ZEMPO Yasunari 法政大学, 情報科学部, 教授 (60557859)
• Co-Investigator(Kenkyū-buntansha): KANO Satoru S. 法政大学, 情報科学部, 教授 (30107700)
• Research Collaborator: ISHIDA Masaya 住友化学, 先端材料開発研究所, 主席研究員 ; AKINO Nobuhiko 住友化学, 先端材料開発研究所, 上席研究員
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 時間依存密度汎関数法 / 実時間実空間 / 大規模並列化 / MPI-OpenMPハイブリッド / MPI通信の隠蔽技術 / 時系列データ処理 / 有機光学材料 / 実用化技術

Outline of Final Research Achievements

We have developed a highly-parallelized simulation program, which is based on the real-time real-space Time Dependent Density Functional Theory. To maximize its potential, it is expected especially to simulate optical properties in the development of organic materials. The practical instrumentation was done in K-computer and other large scale machines. Started with a well-tested MPI parallel technique on Earth Simulator, we have thoroughly advanced a MPI and OpenMP hybrid technique in the development, and performed the instrumentation and optimization of the code, designed for the architecture of the machine. We have successively demonstrated a 37% improvement in calculation time comparison with the original. Together with technical improvement of the time evolution, the processing of time-series of data and interactive usages with other programs are taken in account. The code is now well-organized in practical use.

Free Research Field

計算材料科学