An Orthogonalized Valence Orbital Approximation in Relativistic Full-Potential Linear-Combination-of-Atomic-Orbitals Methods
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概要
- 論文の詳細を見る
An approximation for reducing the computational cost in fully relativistic and scalar relativistic full-potential linear-combination-of-atomic-orbitals (LCAO) methods is introduced. The basic idea is the same as in the orthogonalized plane wave method; valence orbitals are orthogonalized to core orbitals and, using the orthogonalized valence orbitals as the basis functions in the generalized eigenvalue problem, the size of matrices is reduced considerably for materials with heavy atoms. This enables us to calculate their structural and electronic properties efficiently. The usefulness of the orthogonalized valence orbital approximation is shown by applying it to Au, InSb, and AmBi. In particular, it is found that the effect of spin–orbit coupling is reproduced successfully in the fully relativistic full-potential LCAO calculations within the orthogonalized valence orbital approximation.
- 社団法人日本物理学会の論文
- 2007-02-15
著者
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SUZUKI Shugo
Institute of Materials Science, University of Tsukuba
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ARIIZUMI Toshihiro
Institute of Materials Science, University of Tsukuba
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Suzuki Shugo
Institute Of Materials Science University Of Tsukuba
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Ariizumi Toshihiro
Institute Of Materials Science University Of Tsukuba
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Arizumi Toshihiro
Institute of Materials Science, University of Tsukuba
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Suzuki Shugo
Institute of Material Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
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