Large-scale excited state calculations based on many-body perturbation theory

Research Project

Project/Area Number	18K03458
Research Category	Grant-in-Aid for Scientific Research (C)
Allocation Type	Multi-year Fund
Section	一般
Review Section	Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
Research Institution	Osaka University
Principal Investigator	Hamada Ikutaro 大阪大学, 工学研究科, 准教授 (80419465)
Project Period (FY)	2018-04-01 – 2021-03-31
Project Status	Completed (Fiscal Year 2020)
Budget Amount *help	¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000) Fiscal Year 2020: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000) Fiscal Year 2019: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000) Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Keywords	多体摂動論 / GW/BSE / 高精度電子状態計算 / 励起状態計算 / 電子状態理論 / 励起状態
Outline of Final Research Achievements	Energy conversion devices such as solar cell and fuel cell have attracted enormous attention as solutions to solve the current energy and environmental problems. To improve the efficiency of these devices, it is very important to understand the mechanisms of the energy conversion. For this purpose, it is important to understand the precise electronic structure of the materials used in these devices, and necessary to use highly accurate electronic structure calculation method based on many-body perturbation theory (GW/BSE). However, its computational cost is very high and application of GW/BSE is limited. In this work, we develop a GW/BSE program, which is capable of large systems, performed a critical assessment for the semiconductor/insulators, and clarified its applicability and limitations.
Academic Significance and Societal Importance of the Research Achievements	本研究では開発されたプログラムはオープンソースで公開されており、このプログラムを用いることで大規模・複雑系の電子状態のより高精度な記述が可能になり、高効率なエネルギー変換デバイスのための材料開発に貢献することが期待される。