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.
Mots-clés : 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
@article{M2AN_2007__41_2_281_0,
author = {Kudin, Konstantin N. and Scuseria, Gustavo E.},
title = {Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges},
journal = {ESAIM: Mod\'elisation math\'ematique et analyse num\'erique},
pages = {281--296},
publisher = {EDP-Sciences},
volume = {41},
number = {2},
year = {2007},
doi = {10.1051/m2an:2007022},
zbl = {1135.81381},
language = {en},
url = {http://www.numdam.org/articles/10.1051/m2an:2007022/}
}
TY - JOUR AU - Kudin, Konstantin N. AU - Scuseria, Gustavo E. TI - Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges JO - ESAIM: Modélisation mathématique et analyse numérique PY - 2007 SP - 281 EP - 296 VL - 41 IS - 2 PB - EDP-Sciences UR - http://www.numdam.org/articles/10.1051/m2an:2007022/ DO - 10.1051/m2an:2007022 LA - en ID - M2AN_2007__41_2_281_0 ER -
%0 Journal Article %A Kudin, Konstantin N. %A Scuseria, Gustavo E. %T Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges %J ESAIM: Modélisation mathématique et analyse numérique %D 2007 %P 281-296 %V 41 %N 2 %I EDP-Sciences %U http://www.numdam.org/articles/10.1051/m2an:2007022/ %R 10.1051/m2an:2007022 %G en %F M2AN_2007__41_2_281_0
Kudin, Konstantin N.; Scuseria, Gustavo E. Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges. ESAIM: Modélisation mathématique et analyse numérique, Special issue on Molecular Modelling, Tome 41 (2007) no. 2, pp. 281-296. doi : 10.1051/m2an:2007022. http://www.numdam.org/articles/10.1051/m2an:2007022/
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