Keywords

electron correlation, energy-band theory, Hartree-Fock, electronic structure, solid, AMO

Abstract

The usual Hartree-Fock model (energy-band theory) does not always give an adequate description of electronic structure in a solid, because it ignores the effects of electron correlation. It was shown first by Wigner that such a situation always develops in an electron ''gas'' at sufficiently low density; a solid structure described by ''resonance'' of Heitler-London pair bonds between electrons localized on neighboring atoms is then a good model of the system.The transition from a Bloch-type state to such a highly correlated state as a function of electron density (lattice parameter) is a problem of considerable interest for the theory of solids, particularly those with tight binding and high electron correlation. This work is an extension of the ''alternant molecular orbital'' (AMO) model for molecules to a simple infinite lattice structure (one atom per lattice point), for which the lattice itself is composed of two interpenetrating and equivalent sublattices; a bcc lattice is an example.

Original Publication Citation

Larson, Everett G. and Walter R. Thorson."Model of Electron Correlation in Solids." The Journal of Chemical Physics 45 (1966): 1539-1554.