Using on-top pair density for construction of correlation functionals for multideterminant wave functions
(2004) In Molecular Physics 102(21-22). p.2207-2216- Abstract
- The value of the two-particle density function at coalescence is frequently used as an additional variable for formulating approximate exchange-correlation or correlation functionals. Here, its applications as one of the key variables for the construction of new DFT (preferably multi-determinant) functionals is investigated. The basic formalism is presented and it is shown that this replacement avoids some difficulty to construct a Fock matrix in a ROKS (restricted open-shell Kohn-Sham) method and also to reduce the 'double counting' of correlation energy in CASDFT (complete active space density functional theory) calculations. Calculations of excitation energies for transition metals and dissociation curves for diatomic molecules are... (More)
- The value of the two-particle density function at coalescence is frequently used as an additional variable for formulating approximate exchange-correlation or correlation functionals. Here, its applications as one of the key variables for the construction of new DFT (preferably multi-determinant) functionals is investigated. The basic formalism is presented and it is shown that this replacement avoids some difficulty to construct a Fock matrix in a ROKS (restricted open-shell Kohn-Sham) method and also to reduce the 'double counting' of correlation energy in CASDFT (complete active space density functional theory) calculations. Calculations of excitation energies for transition metals and dissociation curves for diatomic molecules are presented as an example. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/141448
- author
- Gusarov, Sergey LU ; Malmqvist, Per-Åke LU and Lindh, Roland
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Molecular Physics
- volume
- 102
- issue
- 21-22
- pages
- 2207 - 2216
- publisher
- Taylor & Francis
- external identifiers
-
- wos:000225979200006
- scopus:10844226716
- ISSN
- 1362-3028
- DOI
- 10.1080/00268970410001734297
- 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: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)
- id
- dfac1af3-c1eb-442c-be6e-643d6aa3658f (old id 141448)
- date added to LUP
- 2016-04-01 12:21:18
- date last changed
- 2023-01-11 02:49:37
@article{dfac1af3-c1eb-442c-be6e-643d6aa3658f, abstract = {{The value of the two-particle density function at coalescence is frequently used as an additional variable for formulating approximate exchange-correlation or correlation functionals. Here, its applications as one of the key variables for the construction of new DFT (preferably multi-determinant) functionals is investigated. The basic formalism is presented and it is shown that this replacement avoids some difficulty to construct a Fock matrix in a ROKS (restricted open-shell Kohn-Sham) method and also to reduce the 'double counting' of correlation energy in CASDFT (complete active space density functional theory) calculations. Calculations of excitation energies for transition metals and dissociation curves for diatomic molecules are presented as an example.}}, author = {{Gusarov, Sergey and Malmqvist, Per-Åke and Lindh, Roland}}, issn = {{1362-3028}}, language = {{eng}}, number = {{21-22}}, pages = {{2207--2216}}, publisher = {{Taylor & Francis}}, series = {{Molecular Physics}}, title = {{Using on-top pair density for construction of correlation functionals for multideterminant wave functions}}, url = {{http://dx.doi.org/10.1080/00268970410001734297}}, doi = {{10.1080/00268970410001734297}}, volume = {{102}}, year = {{2004}}, }