Molecular tight-binding method. II. One- and many-electron method for excess electron bands of molecular crystals

✍ Scribed by Leszek Z. Stolarczyk

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 389 KB
• Volume: 21
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560210604

✦ Synopsis

Abstract

An ab initio method for calculating the energies of excess‐electron bands in a molecular crystal is developed. These energies represent the electron affinities of a crystal. The present method employs a tight‐binding approximation to describe the molecules in a crystal and a set of local functions to describe the excess electron. One‐ and many‐electron formulations of the method are given, the latter takes into account the effect of polarization of all the molecules in the crystal by the excess electron. A scheme for approximate determination of the electronic‐correlation corrections to the one‐electron bands is developed and applied to calculation of the excess‐electron bands in the HCP helium crystal.