Journal of the Physical Society of Japan
Online ISSN : 1347-4073
Print ISSN : 0031-9015
ISSN-L : 0031-9015
Local-Orbital Based Correlated ab initio Band Structure Calculations in Insulating Solids
Martin AlbrechtJun-ichi Igarashi
Author information
JOURNAL RESTRICTED ACCESS

2001 Volume 70 Issue 4 Pages 1035-1044

Details
Abstract
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.
Content from these authors

This article cannot obtain the latest cited-by information.

© The Physical Society of Japan 2001
Previous article Next article
feedback
Top