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Density fitting with auxiliary basis sets from Cholesky decompositions

Pedersen, Thomas Bondo; Aquilante, Francesco LU and Lindh, Roland LU (2009) In Theoretical Chemistry Accounts 124(1-2). p.1-10
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.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
initio methods, Ab, Resolution of the identity, Cholesky decomposition, Density fitting, Linear scaling
in
Theoretical Chemistry Accounts
volume
124
issue
1-2
pages
1 - 10
publisher
Springer
external identifiers
  • wos:000269219100001
  • scopus:67650718723
ISSN
1432-881X
DOI
10.1007/s00214-009-0608-y
language
English
LU publication?
yes
id
c13f914e-4ff6-43cc-b598-e3bf8312a8ab (old id 1475333)
date added to LUP
2009-10-01 15:51:51
date last changed
2017-12-10 04:20:39
@article{c13f914e-4ff6-43cc-b598-e3bf8312a8ab,
  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.},
  author       = {Pedersen, Thomas Bondo and Aquilante, Francesco and Lindh, Roland},
  issn         = {1432-881X},
  keyword      = {initio methods,Ab,Resolution of the identity,Cholesky decomposition,Density fitting,Linear scaling},
  language     = {eng},
  number       = {1-2},
  pages        = {1--10},
  publisher    = {Springer},
  series       = {Theoretical Chemistry Accounts},
  title        = {Density fitting with auxiliary basis sets from Cholesky decompositions},
  url          = {http://dx.doi.org/10.1007/s00214-009-0608-y},
  volume       = {124},
  year         = {2009},
}