# Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges

Konstantin N. Kudin; Gustavo E. Scuseria

ESAIM: Mathematical Modelling and Numerical Analysis (2007)

- Volume: 41, Issue: 2, page 281-296
- ISSN: 0764-583X

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topKudin, Konstantin N., and Scuseria, Gustavo E.. "Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges." ESAIM: Mathematical Modelling and Numerical Analysis 41.2 (2007): 281-296. <http://eudml.org/doc/249938>.

@article{Kudin2007,

abstract = {
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.
},

author = {Kudin, Konstantin N., Scuseria, Gustavo E.},

journal = {ESAIM: Mathematical Modelling and Numerical Analysis},

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.},

language = {eng},

month = {6},

number = {2},

pages = {281-296},

publisher = {EDP Sciences},

title = {Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges},

url = {http://eudml.org/doc/249938},

volume = {41},

year = {2007},

}

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

DA - 2007/6//

PB - EDP Sciences

VL - 41

IS - 2

SP - 281

EP - 296

AB -
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.

LA - eng

KW - 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.

UR - http://eudml.org/doc/249938

ER -

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