1999 Fiscal Year Final Research Report Summary
Development of Program code for the first-principle molecular dynamics based on mixed basis
| Project/Area Number |
09640465
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
物性一般(含基礎論)
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| Research Institution | Tottori University |
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Principal Investigator |
ISHII Akira Tottori Univ. Dept. Applied Mathematics and Physics, Associate Professor, 工学部, 助教授 (70183001)
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| Co-Investigator(Kenkyū-buntansha) |
AISAKA Tsuyoshi Tottori Univ. Dept. Applied Mathematics and Physics, Professor, 工学部, 教授 (80032316)
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| Project Period (FY) |
1997 – 1999
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| Keywords | First-principle Molecular Dynamics / Car-Parrinello / Finite Element Method / tetrahedron / Real Space / Electronic States |
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| Research Abstract |
We present a method for performing real-space electronic-structure calculations with finite element method (FEM). The band structure can be calculated with the fast Fourier transformation technique, if necessary. The tetrahedron is used for the element for FEM. We present algorithms for solving the Poisson equation and Kohn-Sham equation with mixed basis and develop the program code for it. In order to generate program code for our method, the object-oriented analysis is applied. As an example, results are present for the calculation of the one-dimensional Kohn-Sham equation for the Hydrogen atom. The advantage of the method is that we can use the Bachelor-Hamann-Schluter type pseudopotential directly.
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