A systematic way for the cost reduction of density fitting methods

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

We present a simple approach for the reduction of the size of auxiliary basis sets used in methods exploiting the density fitting (resolution of identity) approximation for electron repulsion integrals. Starting out of the singular value decomposition of three-center two-electron integrals, new auxiliary functions are constructed as linear combinations of the original fitting functions. The new functions, which we term natural auxiliary functions (NAFs), are analogous to the natural orbitals widely used for the cost reduction of correlation methods. The use of the NAF basis enables the systematic truncation of the fitting basis, and thereby potentially the reduction of the computational expenses of the methods, though the scaling with the system size is not altered. The performance of the new approach has been tested for several quantum chemical methods. It is demonstrated that the most pronounced gain in computational efficiency can be expected for iterative models which scale quadratically with the size of the fitting basis set, such as the direct random phase approximation. The approach also has the promise of accelerating local correlation methods, for which the processing of three-center Coulomb integrals is a bottleneck.

Original languageEnglish
Article number244113
JournalThe Journal of Chemical Physics
Volume141
Issue number24
DOIs
Publication statusPublished - Dec 28 2014

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cost reduction
Cost reduction
Correlation methods
approximation
Electrons
scale models
Singular value decomposition
Computational efficiency
electrons
decomposition
scaling
orbitals
Processing

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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A systematic way for the cost reduction of density fitting methods. / Kállay, M.

In: The Journal of Chemical Physics, Vol. 141, No. 24, 244113, 28.12.2014.

Research output: Contribution to journalArticle

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