Geodesic
Converging self-consistent field equations in quantum chemistry - recent achievements and remaining challenges
ESAIM: Mathematical Modelling and Numerical Analysis , Special issue on Molecular Modelling, Tome 41 (2007) no. 2, pp. 281-296

Voir la notice de l'article provenant de la source Numdam

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.

DOI : 10.1051/m2an:2007022
Classification : 35P30, 65B99, 65K10, 81-08
Keywords: 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: Mathematical Modelling and Numerical Analysis },
     pages = {281--296},
     publisher = {EDP-Sciences},
     volume = {41},
     number = {2},
     year = {2007},
     doi = {10.1051/m2an:2007022},
     zbl = {1135.81381},
     language = {en},
     url = {http://geodesic.mathdoc.fr/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: Mathematical Modelling and Numerical Analysis 
PY  - 2007
SP  - 281
EP  - 296
VL  - 41
IS  - 2
PB  - EDP-Sciences
UR  - http://geodesic.mathdoc.fr/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: Mathematical Modelling and Numerical Analysis 
%D 2007
%P 281-296
%V 41
%N 2
%I EDP-Sciences
%U http://geodesic.mathdoc.fr/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: Mathematical Modelling and Numerical Analysis , Special issue on Molecular Modelling, Tome 41 (2007) no. 2, pp. 281-296. doi: 10.1051/m2an:2007022

Cité par Sources :