Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(2007) In Journal of Chemical Physics 126(19).- Abstract
- The authors propose a new algorithm, "local K" (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty lies in the fact that rigorous upper bounds to the contribution from each occupied orbital to the exchange Fock matrix are employed. By formulating these inequalities in terms of localized orbitals, the scaling of computing the exchange Fock matrix is reduced from quartic to quadratic with only negligible prescreening overhead and strict error control. Compared to the unscreened Cholesky algorithm, the computational saving is substantial for systems of medium and large sizes. By virtue of its general formulation, the LK algorithm can be used also... (More)
- The authors propose a new algorithm, "local K" (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty lies in the fact that rigorous upper bounds to the contribution from each occupied orbital to the exchange Fock matrix are employed. By formulating these inequalities in terms of localized orbitals, the scaling of computing the exchange Fock matrix is reduced from quartic to quadratic with only negligible prescreening overhead and strict error control. Compared to the unscreened Cholesky algorithm, the computational saving is substantial for systems of medium and large sizes. By virtue of its general formulation, the LK algorithm can be used also within the class of methods that employ auxiliary basis set expansions for representing the electron repulsion integrals. (C) 2007 American Institute of Physics. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/659457
- author
- Aquilante, Francesco LU ; Pedersen, Thomas LU and Lindh, Roland LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 126
- issue
- 19
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000246646600017
- scopus:34249036762
- ISSN
- 0021-9606
- DOI
- 10.1063/1.2736701
- 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
- ddd2ec92-d749-489f-8bce-ce09cefb9b3b (old id 659457)
- date added to LUP
- 2016-04-01 12:23:46
- date last changed
- 2023-04-05 10:32:13
@article{ddd2ec92-d749-489f-8bce-ce09cefb9b3b, abstract = {{The authors propose a new algorithm, "local K" (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty lies in the fact that rigorous upper bounds to the contribution from each occupied orbital to the exchange Fock matrix are employed. By formulating these inequalities in terms of localized orbitals, the scaling of computing the exchange Fock matrix is reduced from quartic to quadratic with only negligible prescreening overhead and strict error control. Compared to the unscreened Cholesky algorithm, the computational saving is substantial for systems of medium and large sizes. By virtue of its general formulation, the LK algorithm can be used also within the class of methods that employ auxiliary basis set expansions for representing the electron repulsion integrals. (C) 2007 American Institute of Physics.}}, author = {{Aquilante, Francesco and Pedersen, Thomas and Lindh, Roland}}, issn = {{0021-9606}}, language = {{eng}}, number = {{19}}, publisher = {{American Institute of Physics (AIP)}}, series = {{Journal of Chemical Physics}}, title = {{Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals}}, url = {{http://dx.doi.org/10.1063/1.2736701}}, doi = {{10.1063/1.2736701}}, volume = {{126}}, year = {{2007}}, }