Local-orbital based correlated ab initio band structure calculations in insulating solids

被引:16
作者
Albrecht, M [1 ]
Igarashi, J [1 ]
机构
[1] Gunma Univ, Fac Engn, Gunma 3768515, Japan
关键词
Wannier-type localized orbitals; electron correlation; ab-initio band structure; quasiparticle energies;
D O I
10.1143/JPSJ.70.1035
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A local-orbital based ab initio approach to calculate correlation effects on quasi particle energies in insulating solids is presented. The use of localized Wannier-type Hartree Fock orbitals allows to efficiently devide correlation effects into classes of strong, medium or small weight. Subsequently the strongly contributing correlations are obtained from a Green's function calculated by exact diagonalization, while the rest is taken into account by a perturbative treatment. With this method the band structure of LiH is calculated and reasonable agreement with experiment is found.
引用
收藏
页码:1035 / 1044
页数:10
相关论文
共 39 条
  • [11] DOVESI R, 1992, COMPUTER CODE CRYSTA, V92
  • [12] Forner W, 1997, J CHEM PHYS, V106, P10248, DOI 10.1063/1.474051
  • [13] Fulde P., 1995, SPRINGER SERIES SOLI, V100
  • [14] GRABO T, 1998, GROSS STRONG COULOMB
  • [15] Valence-band structure of group-IV semiconductors by means of local increments
    Grafenstein, J
    Stroll, H
    Fulde, P
    [J]. PHYSICAL REVIEW B, 1997, 55 (20): : 13588 - 13597
  • [16] GRAFENSTEIN J, 1993, CHEM PHYS LETT, V215, P610
  • [17] Gross E. K. U., 1991, Many-Particle Theory
  • [18] HARTREE-FOCK ENERGY-BANDS BY THE ORTHOGONALIZED-PLANE-WAVE METHOD - LITHIUM HYDRIDE RESULTS
    GROSSO, G
    PARRAVICINI, GP
    [J]. PHYSICAL REVIEW B, 1979, 20 (06): : 2366 - 2372
  • [19] Local treatment of electron correlation in coupled cluster theory
    Hampel, C
    Werner, HJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) : 6286 - 6297
  • [20] HEULLY JL, 1995, J PHYS II, V5, P63, DOI 10.1051/jp2:1995100