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

2020 Fiscal Year Final Research Report

• 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
• Keywords: 多体摂動論 / GW/BSE

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.

Free Research Field

物性理論

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。