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

Published online by Cambridge University Press:  16 June 2007

Konstantin N. Kudin  and
Gustavo E. Scuseria
Konstantin N. Kudin
Affiliation:
Department of Chemistry and Princeton Institute for Science and Technology of Materials (PRISM), Princeton University, Princeton, NJ 08544, USA.
Gustavo E. Scuseria
Affiliation:
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
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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.

Keywords

Hartree-Fock equationsself-consistent fieldconvergence acceleration algorithmslevel shiftdirect inversion of the iterative subspaceDIISgeneralized minimum residueGMRESrelaxed constraints algorithmRCAenergy DIISEDIISdensity functional theoryDFT.
Type
Research Article
Information
ESAIM: Mathematical Modelling and Numerical Analysis , Volume 41 , Issue 2: Special issue on Molecular Modelling , March 2007 , pp. 281 - 296
Copyright
© EDP Sciences, SMAI, 2007

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