A Proposal for Calculating the Orbital-Dependent Exchange-Correlation Potential by Means of the Virial Theorem(Atomic and molecular physics)
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概要
- 論文の詳細を見る
We provide a density functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. This is different from the optimized effective potential (OEP) method. To confirm the validity, atomic-structure calculations are performed for closed-shell atoms. The exchange energies are in good agreement with the previous values obtained by the OEP method, whereas the numerical speed has been considerably improved.
- 社団法人日本物理学会の論文
- 2007-05-15
著者
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Kodera Mitsuru
Graduate School Of Science And Engineering Shinshu University
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NARITA Akira
Division of Applied Mathematics, Akita National College of Technology
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Narita Akira
Division Of Applied Mathematics Akita National College Of Technology
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Higuchi Masahiko
Graduate School Of Science And Engineering Shinshu University
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HIGUCHI Katsuhiko
Graduate School of Advanced Sciences of Matter, Hiroshima University
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Higuchi Katsuhiko
Graduate School Of Advanced Science Of Matter Hiroshima University
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Kodera Mitsuru
Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashihiroshima, Hiroshima 739-8530, Japan
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