Paired Orbitals for Different Spins Equations Full article
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Journal of Computational Chemistry
ISSN: 0192-8651 , E-ISSN: 1096-987X |
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| Output data | Year: 2010, Volume: 31, Number: 1, Pages: 84-89 Pages count : 6 DOI: 10.1002/jcc.21294 | ||||
| Tags | Adams-gilbert localizing operator, Broken-symmetry, Paired orbitais for different spins, Spin-polarized methods | ||||
| Authors |
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| Affiliations |
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Abstract:
Eigenvalue-type equations for Löwdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical unrestricted Hartree-Fock-type equations in which non-canonical orbitals are fixed to be biorthogonal spin-paired orbitals. To derive paired orbitals for different spins (PODS) equations there has been applied Adams-Gilbert “localizing” operator approach. PODS equations are especially useful for treatment of the broken-symmetry solutions for antiferromagnetic materials.
Cite:
Zilberberg I.
, Ruzankin S.
Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry. 2010.
V.31. N1. P.84-89. DOI: 10.1002/jcc.21294
WOS
Scopus
РИНЦ
ANCAN
PMID
OpenAlex
Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry. 2010.
V.31. N1. P.84-89. DOI: 10.1002/jcc.21294
WOS
Scopus
РИНЦ
ANCAN
PMID
OpenAlex
Files:
Full text from publisher
Dates:
| Submitted: | Jun 4, 2008 |
| Accepted: | Mar 9, 2009 |
| Published online: | Apr 30, 2009 |
| Published print: | Jan 15, 2010 |
Identifiers:
| Web of science: | WOS:000273186800007 |
| Scopus: | 2-s2.0-72449145433 |
| Elibrary: | 15331544 |
| Chemical Abstracts: | 2009:1495895 |
| Chemical Abstracts (print): | 152:154300 |
| PMID: | 19408282 |
| OpenAlex: | W2165931309 |