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2019 Fiscal Year Final Research Report

Development of all-electron first-principles method for core electron excitation spectra

Research Project

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Project/Area Number 17K05565
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Mathematical physics/Fundamental condensed matter physics
Research InstitutionShizuoka University (2018-2019)
The University of Tokyo (2017)

Principal Investigator

Noguchi Yoshifumi  静岡大学, 工学部, 准教授 (60450293)

Project Period (FY) 2017-04-01 – 2020-03-31
Keywords第一原理 / グリーン関数法 / 励起スペクトル
Outline of Final Research Achievements

In this project, we developed a first-principles methods, which is capable in simulating accurate core-electron excited spectra such as X-ray photoelectron spectroscopy (XPS), X-ray photoabsorption spectra (XAS), X-ray emission spectra (XES), and Auger electron spectra (AES). Conventional Green's function methods based on the many-body perturbation theory beyond framework of the density functional theory (DFT) shows an error of a few electron volts in estimating core electron excited energies up to several hundreds electron volts in comparison with the experimental values.
In the rest terms, we newly implemented fully self-consistent GW (SCGW) method into our original program, named as all-electron mixed basis program, and applied it to some small sized molecules. SCGW successfully improved the accuracy confirmed in the conventional methods.

Free Research Field

計算物理

Academic Significance and Societal Importance of the Research Achievements

内殻電子励起スペクトルは物性を理解する際には欠かすことのできない重要な情報を含んでいる。内殻電子励起を第一原理から正確に計算することのできる手法の確立が待ち望まれている。既存のグリーン関数法では数百eVにも及ぶ内殻電子励起エネルギーを数eV程度の誤差が生じることが報告されている。本研究課題では3カ年計画で、この数eVの誤差を改善する新たな第一原理計算手法の開発およびプログラム開発を行った。既存の手法から一定の改善を確認することができた一方で、計算精度の面では改善の余地があることも確認できた。さらなる手法開発の必要性を感じる結果となった。

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Published: 2021-02-19  

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