Calculation of the electronic structure of crystals using a pseudoorbital basis

Abstract

We present a method for calculating the electronic structure of crystals in the context of a density functional theory using a pseudoorbital basis. The basis functions are obtained from a solution of the radial Schrodinger equation using pseudopotentials which retain their normalization. We propose an analytical form for the representation of a numerical solution. As an example, we calculate the band structure, total energy, and lattice constant for crystalline silicon. It is shown that in comparison with the traditional approach, using a plane wave basis, our method makes it possible to achieve equivalent precision in the results with a significant reduction in the size of the basis function set, which therefore shows promise for the consideration of compounds with more complex structure.