Ab Initio Calculation of Tight-Binding Parameters

Abstract

ABSTRACTWe calculate ab initio values of tight-binding parameters for the /-electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.