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Orthogonal Polynomial Projectors For The Projector Augmented Wave Method Of Electronic Structure Calculations, N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, Rodney Dunning
Orthogonal Polynomial Projectors For The Projector Augmented Wave Method Of Electronic Structure Calculations, N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, Rodney Dunning
Chemistry & Physics Faculty Publications
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 …