Comparison of the transfer and green matrix methods for the surface problem in periodic chains

Abstract

For the first time, ab initio Hartree- Fock calculations for the end states of periodic chains are performed with the transfer matrix formalism. The applicability of the method is tested on semi-infinite Li-, LiH-, HF- and H 2O-chains. It is found that the numerical applications of the transfer matrix method in its applied form on the ab initio level have some drawbacks due to the limited number of perturbed end cells which can be taken into account. The comparison with Green matrix (Koster-Slater) calculations shows that the transfer matrix method in its Hartree-Fock version is not faster; this is contrary to the results reported for tight binding model Hamiltonians.