Density fitting with auxiliary basis sets from Cholesky decompositions
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1475333
- author
- Pedersen, Thomas Bondo ; Aquilante, Francesco LU and Lindh, Roland LU
- organization
- publishing date
- 2009
- 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
- additional info
- 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)
- id
- c13f914e-4ff6-43cc-b598-e3bf8312a8ab (old id 1475333)
- date added to LUP
- 2016-04-01 14:48:38
- date last changed
- 2023-04-07 04:01:05
@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}}, keywords = {{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}}, doi = {{10.1007/s00214-009-0608-y}}, volume = {{124}}, year = {{2009}}, }