Development of a unified and accurate first-principles method to calculate electronic excited states and dynamics for isolated and crystal systems
| Project/Area Number |
18H01939
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | Yokohama National University |
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Principal Investigator |
Ohno Kaoru 横浜国立大学, 大学院工学研究院, 教授 (40185343)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000)
Fiscal Year 2020: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
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| Keywords | 第一原理計算 / プログラム / 全電子混合基底法 / GW近似 / Bethe-Salpeter方程式 / XPS / 光吸収エネルギー / 準粒子理論 / 第一原理計算プログラム / グリーン関数 / 多体摂動論 / Green関数 / 電子励起状態 |
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| Outline of Final Research Achievements |
Using the GW approximation of the all-electron mixed basis program TOMBO, which we have developed in this research, we calculated XPS spectra of crystals. We also performed an accurate calculation of the X-ray emission spectra, when a valence electron falls into the inner shell hole created just after the XPS process, on the basis of extended quasiparticle theory, which the principal researcher proposed in 2017, Also, on the basis of extended quasiparticle theory, we succeeded in calculating photoabsorption energies by using only GW and self-consistent GWΓ methods for cations without solving the Bethe-Salpeter equation. Moreover, we implemented the hyperfine interaction and the spin-orbit interaction in TOMBO, and succeeded in speed up of TOMBO by introducing the block Davidson method as an iterative diagonalizing method.
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| Academic Significance and Societal Importance of the Research Achievements |
現在用いられている殆どの第一原理計算手法は欧米で開発されたものである。それぞれ一長一短があり、万能ではない。これらの欠点を補う汎用性の高い計算手法として、1電子軌道を数値原子軌道関数と平面波の線形結合で表す『全電子混合基底法』（プログラム名TOMBO）を開発した。これは孤立系から結晶系までの芯電子から自由電子までの全軌道を1電子ハミルトニアンの完全固有状態として記述できる他に類を見ない純国産の第一原理計算手法であり、世界初の電子励起状態を出発点としたGW近似やBethe-Salpeter方程式などの計算が可能となった。コードは高度にハイブリッド並列化されており、どの計算機でも実行可能である。
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Report
(4 results)
Research Products
(62 results)
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[Presentation] TOMBO Tutorial: Lecture II2018
Author(s)
Kaoru Ohno and Ryoji Sahara
Organizer
Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
Related Report
Int'l Joint Research / Invited
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[Presentation] Development of First-Principles Phase Field Model2018
Author(s)
Kaoru Ohno, Swastibrata Bhattacharyya, and Ryoji Sahara
Organizer
Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
Related Report
Int'l Joint Research / Invited
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[Book] 計算ナノ科学2019
Author(s)
大野かおる、中村 振一郎、水関 博志、佐原 亮二
Total Pages
272
Publisher
近代科学社
ISBN
9784764950306
Related Report
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