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

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2001年 / 70卷 / 04期

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

页码：1035 / 1044

页数：10

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

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