2014 Fiscal Year Final Research Report
Development of all-electron first-principles Green's function program
| Project/Area Number |
23740288
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2014
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| Keywords | 第一原理 / グリーン関数法 / 密度汎関数理論 |
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| Outline of Final Research Achievements |
In this project, we have developed hybrid (OpenMP+MPI) parallel version of first-principles Green's function method based on the many-body perturbation theory beyond the framework of density functional theory. Now, our program employing an all-electron mixed basis approach and a GW+Bethe-Salpeter method can handle more than 1500 CPU cores. In the last year of this project, we succeeded in simulating UV-vis absorption spectra of grossly warped nanographene (C80H30) and the defective/defectless nanographene family and discussed the structural and optical properties in detail. And we also applied our program to the UV-vis absorption simulation of firefly luciferin anion and investigated the basis set dependence on Rydberg and resonance excitation.
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| Free Research Field |
物性物理
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