Comparison of three quantum chemical ab initio methods for band structure calculations: The hydrogen fluoride chain

Abstract

Three different many-body wave-function-based ab initio methods for the calculation of correlated (or quasi-particle) band structures of periodic systems are presented: the local Hamiltonian approach, the incremental self-energy method, and the crystal orbital variant of the algebraic diagrammatic construction. All three methods explicitly exploit the local nature of electron correlation, and by consequently switching to representations in localized Wannier orbitals O(N) scaling could be achieved in all three cases. These methods were applied to single (HF)2 zigzag chains as found in solid hydrogen fluoride using the same geometries and basis sets. Essentially identical quasi-particle band structures were obtained, corroborating the appropriateness of the different concepts pursued in each of the presented quantum chemical correlation methods for band structures of infinite systems. © 2008 IOP Publishing Ltd.