Theoretical Chemistry Accounts

, Volume 124, Issue 1–2, pp 1–10

Density fitting with auxiliary basis sets from Cholesky decompositions

  • Thomas Bondo Pedersen
  • Francesco Aquilante
  • Roland Lindh
Overview

DOI: 10.1007/s00214-009-0608-y

Cite this article as:
Pedersen, T.B., Aquilante, F. & Lindh, R. Theor Chem Acc (2009) 124: 1. doi:10.1007/s00214-009-0608-y

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.

Keywords

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

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Thomas Bondo Pedersen
    • 1
    • 3
  • Francesco Aquilante
    • 2
  • Roland Lindh
    • 1
  1. 1.Department of Theoretical Chemistry, Chemical CenterUniversity of LundLundSweden
  2. 2.Department of Physical Chemistry, Sciences IIUniversity of GenevaGeneva 4Switzerland
  3. 3.Center for Theoretical and Computational Chemistry, Department of ChemistryUniversity of OsloOsloNorway

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