Development of all-electron first-principles GWΓ code for highly correlated systems
Project/Area Number |
23654115
|
Research Category |
Grant-in-Aid for Challenging Exploratory Research
|
Allocation Type | Multi-year Fund |
Research Field |
Condensed matter physics II
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Research Institution | Yokohama National University |
Principal Investigator |
OHNO Kaoru 横浜国立大学, 大学院・工学研究院, 教授 (40185343)
|
Project Period (FY) |
2011 – 2012
|
Project Status |
Completed (Fiscal Year 2012)
|
Budget Amount *help |
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
|
Keywords | 強相関系 / 計算物理 / 多体摂動論 / グリーン関数 / GWΓ法 / 第一原理計算 / バーテックス補正 / プログラム開発 / 準粒子スペクトル |
Research Abstract |
We have implemented a self-consistent GW calculation in the first-principles program using the all-electron mixed basis approach. We have further improved the program by including the 1st order vertex correction in polarization function and self-energy and succeeded in completing it as a true GWΓ code. We have also succeeded in reducing significantly the amount of computation by introducing three kinds of plasmon-pole model and the projection operator method. The program is hybrid parallelized with MPI + OpenMP and a distributed memory architecture.
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Report
(3 results)
Research Products
(66 results)