Efficient solution of Poisson’s equation in linear combination of atomic orbitals calculations of crystal electronic structure

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Abstract
An accurate and efficient method has previously been described for the evaluation of electrostatic contributions in linear combination of atomic orbitals–molecular orbitals calculations. The method is based on a decomposition of the charge density into a sum of atom-centered contributions, which reproduces the near-nucleus rapid variation of the charge density to arbitrary accuracy, plus a slowly varying remainder. Here the method is extended to the electronic structure of an infinite periodic solid. It is illustrated by an evaluation of the electronic structure of a one-layer Ru(0001) sheet.