Density fitting with auxiliary basis sets from Cholesky decompositions

Thomas Bondo Pedersen, Francesco Aquilante, Roland Lindh

Research output: Contribution to journalArticlepeer-review

113 Citations (SciVal)

Abstract

Recent progress in the use of Cholesky decomposition techniques within the density fitting approximation of two-electron integrals is reviewed with emphasis on the theoretical background. Special attention is paid to the fact that errors due to the density fitting approximation can be controlled by constructing auxiliary basis sets by means of Cholesky decomposition of either the entire or certain subblocks of the molecular two-electron integral matrix. Finally, the prospects of trivial linear-scaling calculation of fitting coefficients in the Cholesky decomposition-based density fitting scheme are outlined.
Original languageEnglish
Pages (from-to)1-10
JournalTheoretical Chemistry Accounts
Volume124
Issue number1-2
DOIs
Publication statusPublished - 2009

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry

Keywords

  • initio methods
  • Ab
  • Resolution of the identity
  • Cholesky decomposition
  • Density fitting
  • Linear scaling

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