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231226s2024 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27232
|2 doi
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|a eng
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| 100 |
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|a Irimia, Marinela
|e verfasserin
|4 aut
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| 245 |
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|a Self-consistent field method for open-shell systems within the density-matrix functional theory
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|c 2024
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 15.12.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 Wiley Periodicals LLC.
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|a The unrestricted Hartree-Fock method is extended to correlation calculation within the density-matrix functional theory. The method is derived from an entropic cumulant functional for the correlation energy. The eigenvalue equations for the spin-orbitals are modified by the orbital occupation numbers. The Euler equation for the occupation numbers results in the Fermi-Dirac distribution, which is very efficient to update as soon as the orbital eigenvalue equations are solved. The method is demonstrated on the ground state of O 2
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|a Journal Article
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|a Review
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|a UHF
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|a density matrix functional theory
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| 650 |
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|a electron correlation
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| 650 |
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|a information entropy
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| 700 |
1 |
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|a Wang, Jian
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2023), 4 vom: 05. Feb., Seite 222-229
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:45
|g year:2023
|g number:4
|g day:05
|g month:02
|g pages:222-229
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|u http://dx.doi.org/10.1002/jcc.27232
|3 Volltext
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|d 45
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|h 222-229
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