Local energy analysts by order-N screened KKR Green's function method

2017 Fiscal Year Final Research Report

• Project/Area Number: 16K21155
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Computational science; Nanostructural physics
• Research Institution: Osaka University
• Principal Investigator: Fukushima Tetsuya 大阪大学, ナノサイエンスデザイン教育研究センター, 特任准教授(常勤) (00506892)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: 第一原理計算 / KKRグリーン関数法 / 局所エネルギー

Outline of Final Research Achievements

We developed the KKRnano program package, where the full potential screened Korringa-Kohn-Rostoker Green’s function method is optimized by a massively parallel linear scaling (order-N) all electron algorithm. The KKR nano program package was optimized on supercomputer K and Blue gene/Q in Juelich research center. We also presented a new method to calculate “local energies” of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell.
Our local energy analysis method was applied to high entropy alloys, thermoelectric materials, photovoltaic cells, and permanent magnets. We theoretically clarified the influence of the local environmental effect on physical properties in these materials, such as electronic structure and magnetic properties.

Free Research Field

物性理論