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Using on-top pair d...
Using on-top pair density for construction of correlation functionals for multideterminant wave functions
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- Gusarov, Sergey (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Malmqvist, Per-Åke (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Lindh, Roland, 1958- (author)
- Department of Theoretical Chemistry, Lund University
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(creator_code:org_t)
- Informa UK Limited, 2004
- 2004
- English.
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In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 102:21-22, s. 2207-2216
- Related links:
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http://dx.doi.org/10...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- The value of the two-particle density function at coalescence P-2(ontop)(r) = rho(2)(r, r) 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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