Ab initioself-consistent-field method using linear combinations of atomic orbitals for the calculation of surface states of three-dimensional crystals

Abstract

The resolvent method developed previously for the ab initio self-consistent-field linear-combination-of-atomic-orbitals (SCF LCAO) treatment of a cluster of impurities imbedded in a one-dimensional periodic polymer has been applied to the end of a semi-infinite linear chain. Generalizing the expressions obtained to the case when the chain is periodically repeated in the other two dimensions a method has been worked out for the ab initio SCF LCAO computation of the surface and chemisorption states of a three-dimensional semi-infinite crystal. The matrix equations derived seem rather suitable to immediate numerical applications.