The projector augmented wave (PAW) method for electronic structure calculations developed by Blochl [Phys. Rev. B 50, 17 953 (1994)] has been very successfully used for density functional studies. It has the numerical advantages of pseudopotential techniques while retaining the physics of all-electron formalisms. We describe a method for generating the set of atom-centered projector and basis functions that are needed for the PAW method. This scheme chooses the shapes of the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ‘‘ghost state’’ problems, which can plague calculations of this kind. Electronic density of states results are presented for the mineral powellite (CaMoO4).
Phys. Rev. B 57, 11827–11830 (1998)
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