2012 Fiscal Year Final Research Report
Development of all-electron first-principles GWΓ code for highly correlated systems
| Project/Area Number |
23654115
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Condensed matter physics II
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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) |
2011 – 2012
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| Keywords | 強相関系 / 計算物理 |
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| 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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