Developement and Open source code of all-electron mixed basis package program
| Project/Area Number |
25289218
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical properties of metals/Metal-base materials
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| Research Institution | Yokohama National University |
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Principal Investigator |
Ohno Kaoru 横浜国立大学, 工学(系)研究科(研究院), 教授 (40185343)
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| Co-Investigator(Kenkyū-buntansha) |
SAHARA Ryoji 物質・材料研究機構, 元素戦略材料センター, 主幹研究員 (30323075)
Noguchi Yoshifumi 東京大学, 物性研究所, 助教 (60450293)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥18,980,000 (Direct Cost: ¥14,600,000、Indirect Cost: ¥4,380,000)
Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2014: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2013: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
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| Keywords | 第一原理計算 / 全電子混合規定法 / プログラム開発 / プログラム公開 / GW近似 / 全電子混合基底法 / ハイブリッド並列 / 自己無撞着GW近似 / 自己無撞着GWΓ法 / 全エネルギー |
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| Outline of Final Research Achievements |
Nb impurity level in TiO2 was calculated with a G0W0 approximation. Calculation of photoabsorption spectra of spin polarized systems became possible in the self-consistent GW + Bethe-Salpeter equation method. By solving the energy-dependent issue of the self-energy, photoabsorption spectra were calculated with the self-consistent GW method satisfying the Ward identity. Treatment of non-adiabatic process became possible in the TDLDA electronic excited state-dynamics simulations. In order to speed up the self-consistent electronic structure calculations and geometry optimizations, Broyden methods, etc. were introduced. LDA source code was open to the public from our homepage.
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Report
(4 results)
Research Products
(85 results)
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[Presentation] Development of a time-dependent T-matrix theory2014
Author(s)
Kaoru Ohno, Shota Ono, Swastibrata Bhattacharyya, Tomoyuki Horikiri, and Hideo Kosaka
Organizer
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
Place of Presentation
東京大学小柴ホール
Year and Date
2014-12-01 – 2014-12-03
Related Report
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[Presentation] The almighty first-principles program, TOMBO2013
Author(s)
K. Ohno, R. Kuwahara, S. Ono, Y. Noguchi, R. Sahara, H. Mizuseki, and Y. Kawazoe
Organizer
The 7th Conference of the Asian Consortium on Computational materials Science (ACCMS7)
Place of Presentation
Nakhon Ratchasima, Thailand
Related Report
Invited
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