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

Abstract

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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.

How to cite

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Kudin, 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 -

References

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