A Method for Calculating Momentum Matrix Elements with Pseudopotentials
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概要
- 論文の詳細を見る
A convenient method for calculating momentum matrix elements with pseudopotentials is proposed. To eliminate errors due to poor representation by the pseudopotentials of the atomic core region, a core-repair term is introduced. This approach is very efficient, especially for the separable-type pseudopotentials, to reduce computational time. It is also applicable to non-norm-conserving ultrasoft pseudopotentials as well as general norm-conserving pseudopotentials. Therefore, various optical properties can be calculated easily with this approach.
- 社団法人応用物理学会の論文
- 1996-12-01
著者
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KAGESHIMA Hiroyuki
NTT Basic Research Laboratories, Nippon Telegraph and Telephone Corporation
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SHIRAISHI Kenji
NTT Basic Research Laboratories
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Kageshima Hiroyuki
Ntt Basic Research Laboratories
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