A method for calculating momentum matrix elements with pseudopotentials

被引：3
作者：
Kageshima, H
Shiraishi, K
机构：
来源：
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS | 1996年 / 35卷 / 12A期
关键词：
computational technique; momentum matrix elements; optical properties; pseudopotential method; first-principles calculation;
D O I：
10.1143/JJAP.35.L1605
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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.
引用
收藏
页码：L1605 / L1607
页数：3
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