ORTHOGONAL POLYNOMIAL PROJECTORS FOR THE PROJECTOR AUGMENTED WAVE METHOD OF ELECTRONIC-STRUCTURE CALCULATIONS

The projector augmented wave (PAW) method for electronic structure cal culations developed by Blochl [Phys. Rev. B 50, 17 953 (1994)] has bee n very successfully used for density functional studies. It has the nu merical advantages of pseudopotential techniques while retaining the p hysics of all-electron formalisms. We describe a method for generating the set of atom-centered projector and basis functions that are neede d for the PAW method. This scheme chooses the shapes of the projector functions from a set of orthogonal polynomials multiplied by a localiz ing weight factor. Numerical benefits of the scheme result from having direct control of the shape of the projector functions and from the u se of a simple repulsive local potential term to eliminate ''ghost sta te'' problems, which dan plague calculations of this kind. Electronic density of states-results are presented for the mineral powellite (CaM oO4). [S0163-1829(98)03416-X].