Unbiased auxiliary basis sets for accurate two-electron integral approximations
(2007) In Journal of Chemical Physics 127(11).- Abstract
- We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter. (c) 2007 American Institute of Physics.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/656026
- author
- Aquilante, Francesco LU ; Lindh, Roland LU and Pedersen, Thomas LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 127
- issue
- 11
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000249667400013
- scopus:34648828827
- ISSN
- 0021-9606
- DOI
- 10.1063/1.2777146
- 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
- a39d5373-87b6-463c-a9b3-3d2135ae635c (old id 656026)
- date added to LUP
- 2016-04-01 12:07:52
- date last changed
- 2023-04-05 00:22:23
@article{a39d5373-87b6-463c-a9b3-3d2135ae635c, abstract = {{We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter. (c) 2007 American Institute of Physics.}}, author = {{Aquilante, Francesco and Lindh, Roland and Pedersen, Thomas}}, issn = {{0021-9606}}, language = {{eng}}, number = {{11}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{Unbiased auxiliary basis sets for accurate two-electron integral approximations}}, url = {{http://dx.doi.org/10.1063/1.2777146}}, doi = {{10.1063/1.2777146}}, volume = {{127}}, year = {{2007}}, }