2020 Fiscal Year Final Research Report
Large-scale excited state calculations based on many-body perturbation theory
Project/Area Number |
18K03458
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Review Section |
Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
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Research Institution | Osaka University |
Principal Investigator |
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Project Period (FY) |
2018-04-01 – 2021-03-31
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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.
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Free Research Field |
物性理論
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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。
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