A hybrid Gaussian and plane wave density functional scheme

Abstract

A density functional theory-based algorithm for periodic and non-periodic ab initio calculations is presented. This scheme uses pseudopotentials in order to integrate out the core electrons from the problem. The valence pseudo-wavefunctions are expanded in Gaussian-type orbitals and the density is represented in a plane wave auxiliary basis. The Gaussian basis functions make it possible to use the efficient analytical integration schemes and screening algorithms of quantum chemistry. Novel recursion relations are developed for the calculation of the matrix elements of the density-dependent Kohn-Sham self-consistent potential. At the same time the use of a plane wave basis for the electron density permits efficient calculation of the Hartree energy using fast Fourier transforms, thus circumventing one of the major bottlenecks of standard Gaussian based calculations. Furthermore, this algorithm avoids the fitting procedures that go along with intermediate basis sets for the charge density. The performance a...