Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100587686> ?p ?o ?g. }
Showing items 1 to 69 of
69
with 100 items per page.
- W3100587686 abstract "Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (LC) of atomic orbits (LCAO) basis set functions, the HF energy expression is in fact a 4th order polynomial of the LCAO coefficients, which is relatively easy to handle. The energy optimization via the Variation Principle can be made with a Lagrange multiplier method to keep the ortho-normal property and the Newton-Raphson (NR) method to find the function minimum. It is an alternative to the widely applied HF self consistent field (HF-SCF) method which is based on unitary transformations and eigensolver during the SCF, and seems to have more convenient convergence property. This method is demonstrated for closed shell (even number of electrons and all MO are occupied with both, alpha and beta spin electrons) and restricted (all MOs have single individual spatial orbital), but the extension of the method to open shell and/or unrestricted cases is straightforward." @default.
- W3100587686 created "2020-11-23" @default.
- W3100587686 creator A5017671616 @default.
- W3100587686 date "2019-01-01" @default.
- W3100587686 modified "2023-10-17" @default.
- W3100587686 title "Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field" @default.
- W3100587686 cites W1501145371 @default.
- W3100587686 cites W1980205639 @default.
- W3100587686 cites W2051094745 @default.
- W3100587686 cites W2063640890 @default.
- W3100587686 cites W4291236916 @default.
- W3100587686 cites W4299637698 @default.
- W3100587686 doi "https://doi.org/10.1063/1.5114497" @default.
- W3100587686 hasPublicationYear "2019" @default.
- W3100587686 type Work @default.
- W3100587686 sameAs 3100587686 @default.
- W3100587686 citedByCount "0" @default.
- W3100587686 crossrefType "proceedings-article" @default.
- W3100587686 hasAuthorship W3100587686A5017671616 @default.
- W3100587686 hasBestOaLocation W31005876862 @default.
- W3100587686 hasConcept C113630233 @default.
- W3100587686 hasConcept C121332964 @default.
- W3100587686 hasConcept C126255220 @default.
- W3100587686 hasConcept C130787639 @default.
- W3100587686 hasConcept C145196801 @default.
- W3100587686 hasConcept C147120987 @default.
- W3100587686 hasConcept C147597530 @default.
- W3100587686 hasConcept C185592680 @default.
- W3100587686 hasConcept C28826006 @default.
- W3100587686 hasConcept C33923547 @default.
- W3100587686 hasConcept C37649677 @default.
- W3100587686 hasConcept C62520636 @default.
- W3100587686 hasConcept C69523127 @default.
- W3100587686 hasConcept C73684929 @default.
- W3100587686 hasConcept C9342510 @default.
- W3100587686 hasConceptScore W3100587686C113630233 @default.
- W3100587686 hasConceptScore W3100587686C121332964 @default.
- W3100587686 hasConceptScore W3100587686C126255220 @default.
- W3100587686 hasConceptScore W3100587686C130787639 @default.
- W3100587686 hasConceptScore W3100587686C145196801 @default.
- W3100587686 hasConceptScore W3100587686C147120987 @default.
- W3100587686 hasConceptScore W3100587686C147597530 @default.
- W3100587686 hasConceptScore W3100587686C185592680 @default.
- W3100587686 hasConceptScore W3100587686C28826006 @default.
- W3100587686 hasConceptScore W3100587686C33923547 @default.
- W3100587686 hasConceptScore W3100587686C37649677 @default.
- W3100587686 hasConceptScore W3100587686C62520636 @default.
- W3100587686 hasConceptScore W3100587686C69523127 @default.
- W3100587686 hasConceptScore W3100587686C73684929 @default.
- W3100587686 hasConceptScore W3100587686C9342510 @default.
- W3100587686 hasLocation W31005876861 @default.
- W3100587686 hasLocation W31005876862 @default.
- W3100587686 hasLocation W31005876863 @default.
- W3100587686 hasOpenAccess W3100587686 @default.
- W3100587686 hasPrimaryLocation W31005876861 @default.
- W3100587686 hasRelatedWork W2000051823 @default.
- W3100587686 hasRelatedWork W2053967977 @default.
- W3100587686 hasRelatedWork W2067993025 @default.
- W3100587686 hasRelatedWork W2168354131 @default.
- W3100587686 hasRelatedWork W2593761189 @default.
- W3100587686 hasRelatedWork W2951812496 @default.
- W3100587686 hasRelatedWork W3100587686 @default.
- W3100587686 hasRelatedWork W3131010128 @default.
- W3100587686 hasRelatedWork W4254780101 @default.
- W3100587686 hasRelatedWork W4255474783 @default.
- W3100587686 isParatext "false" @default.
- W3100587686 isRetracted "false" @default.
- W3100587686 magId "3100587686" @default.
- W3100587686 workType "article" @default.