Basis functions for linear-scaling first-principles calculations

Abstract

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. These basis functions (referred to as ``blip functions'') are centered on the points of a grid, and vanish exactly outside a limited domain surrounding each grid point. We analyze the relation between blip-function basis sets and the plane-wave basis used in standard pseudopotential methods, derive criteria for the approximate equivalence of the two, and describe practical tests of these criteria. Techniques are presented for using blip-function basis sets in linear-scaling calculations, and numerical tests of these techniques are reported for Si crystals using both local and nonlocal pseudopotentials. We find rapid convergence of the total energy to the values given by standard plane-wave calculations as the radius of the linear-scaling localized orbitals is increased.