A Full-Potential Local-Orbital Approach to the Density-Functional Calculations of Solids

Abstract

A full-potential linear-combination-of-atomic-orbitals method based on the density-functional theory developed in the field of the molecular science is extended to the density-functional calculations of solids.It is shown that the method is also useful for studying both the structural and electronic properties of solids.The interatomic distances of graphite and hexagonal boron nitride are calculated within the error of less than 1 %.Also, the atomization energies and the elastic constants are properly reproduced by the present method.