BASIS FUNCTIONS FOR LINEAR-SCALING FIRST-PRINCIPLES CALCULATIONS

In the framework of a recently reported linear-scaling method for dens ity-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. These basis functions (refer red to as ''blip functions'') are centered on the points of a grid, an d vanish exactly outside a limited domain surrounding each grid point. We analyze the relation between blip-function basis sets and the plan e-wave basis used in standard pseudopotential methods, derive criteria for the approximate equivalence of the two, and describe practical te sts of these criteria. Techniques are presented for using blip-functio n basis sets in linear-scaling calculations, and numerical tests of th ese techniques are reported for Si crystals using both local and nonlo cal 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.