Recursion method for electronic structure calculations in aperiodic materials

Abstract

We show how the recursion method of Haydock et al. may be generalized to permit calculations of the local electronic density of states and charge density point by point in a metal. This technique, together with the generalized-Wannier-function formalism, provides a way of calculating electronic structure in periodic or aperiodic materials, without the necessity of calculating Hamiltonian eigenfunctions. Combined with the density-function formalism, the method might provide a framework for approximately self-consistent calculations. Rapid convergence of the method is illustrated in the case of a simple model with a tight-binding Hamiltonian on a simple cubic lattice.