Comparison of three quantum chemical ab initio methods for band structure calculations: the hydrogen fluoride chain
Comparison of three quantum chemical ab initio methods for band structure calculations: the hydrogen fluoride chain
Bezugly, V.; Albrecht, M.; Birkenheuer, U.
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.
Keywords: quantum chemistry; electronic structure; band structure; electron correlation; local correlation methods; excited-states; hydrogen fluoride chains
- Journal of Physics: Conference Series 117(2008), 012006
Permalink: https://www.hzdr.de/publications/Publ-11050