Self-Consistent Numerical-Basis-Set LCAO Method Based on the Norm-Conserving Pseudopotential
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概要
- 論文の詳細を見る
A new procedure is presented for the self-consistent calculation of the electronicstructure of a large-sized cluster with a low-symmetry. This is based on the numericalbasis-set LCAO method and the norm-conserving pseudopotential, and contains noadjustable parameters. Owing to such contrivances, we can calculate the electronicstructure of the large-sized cluster with a small number of basis functions per atom.The electronic structure of monoclinic selenium is calculated by using this method,and we obtain a good agreement between calculated and observed properties such ascohesive energy and equilibrium bond length, without a huge computational time.
- 社団法人日本物理学会の論文
- 1985-12-15
著者
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Itoh Satoshi
Institute Of Materials Science University Of Tsukuba
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Nakao Kenji
Institute Of Materials Science Uneversity If Tsukuba
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