Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges
Department of Chemistry and Princeton Institute for Science and Technology of Materials (PRISM), Princeton University, Princeton, NJ 08544, USA.
2 Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
This paper reviews popular acceleration techniques to converge the non-linear self-consistent field equations appearing in quantum chemistry calculations with localized basis sets. The different methodologies, as well as their advantages and limitations are discussed within the same framework. Several illustrative examples of calculations are presented. This paper attempts to describe recent achievements and remaining challenges in this field.
Mathematics Subject Classification: 35P30 / 65B99 / 65K10 / 81-08
Key words: Hartree-Fock equations / self-consistent field / convergence acceleration algorithms / level shift / direct inversion of the iterative subspace / DIIS / generalized minimum residue / GMRES / relaxed constraints algorithm / RCA / energy DIIS / EDIIS / density functional theory / DFT.
© EDP Sciences, SMAI, 2007