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
相关论文
共 14 条
  • [1] ABINITIO STATIC DIELECTRIC MATRICES FROM THE DENSITY-FUNCTIONAL APPROACH .1. FORMULATION AND APPLICATION TO SEMICONDUCTORS AND INSULATORS
    HYBERTSEN, MS
    LOUIE, SG
    [J]. PHYSICAL REVIEW B, 1987, 35 (11): : 5585 - 5601
  • [2] Effects of oxygen termination on the electronic states of silicon quantum slabs
    Kageshima, H
    [J]. SURFACE SCIENCE, 1996, 357 (1-3) : 312 - 316
  • [3] KAGESHIMA H, S REC 15 EL MAT S IZ, P63
  • [4] KAGESHINA H, 1996, PHYSICS SEMICONDUCTO, P305
  • [5] LINEAR OPTICAL-RESPONSE IN SILICON AND GERMANIUM INCLUDING SELF-ENERGY EFFECTS
    LEVINE, ZH
    ALLAN, DC
    [J]. PHYSICAL REVIEW LETTERS, 1989, 63 (16) : 1719 - 1722
  • [6] REFLECTANCE ANISOTROPY OF RECONSTRUCTED GAAS(001) SURFACES
    MORRIS, SJ
    BASS, JM
    MATTHAI, CC
    MILMAN, V
    PAYNE, MC
    [J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 1994, 12 (04): : 2684 - 2688
  • [7] 2-PHOTON-ABSORPTION SPECTRA ORIGINATING FROM HIGHER-ENERGY TRANSITIONS
    MURAYAMA, M
    NAKAYAMA, T
    [J]. PHYSICAL REVIEW B, 1994, 49 (08): : 5737 - 5740
  • [8] NAKAYAMA T, 1996, P 23 INT C PHYS SEM, P939
  • [9] NAKAYAMA T, COMMUNICATION
  • [10] CALCULATION OF OPTICAL MATRIX-ELEMENTS WITH NONLOCAL PSEUDOPOTENTIALS
    READ, AJ
    NEEDS, RJ
    [J]. PHYSICAL REVIEW B, 1991, 44 (23): : 13071 - 13073
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