Developement and Open source code of all-electron mixed basis package program

2015 Fiscal Year Final Research Report

• Project/Area Number: 25289218
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Yokohama National University
• Principal Investigator: Ohno Kaoru 横浜国立大学, 工学(系)研究科(研究院), 教授 (40185343)
• 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)
• Project Period (FY): 2013-04-01 – 2016-03-31
• 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

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.

Free Research Field

物性理論、計算物理学