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gptkbp:instanceOf
|
approximation method
quantum chemistry method
|
|
gptkbp:alternativeName
|
self-consistent field method
SCF method
|
|
gptkbp:appliesTo
|
solids
atoms
molecules
|
|
gptkbp:assumes
|
independent particle approximation
|
|
gptkbp:basisFor
|
gptkb:Pauli_exclusion_principle
gptkb:Slater_determinant
gptkb:mean-field_theory
variational principle
antisymmetry of wavefunction
|
|
gptkbp:citation
|
Modern Quantum Chemistry by Szabo and Ostlund
Quantum Chemistry by Ira N. Levine
|
|
gptkbp:computes
|
molecular orbitals
total electronic energy
|
|
gptkbp:developedBy
|
gptkb:Douglas_Hartree
gptkb:Vladimir_Fock
|
|
gptkbp:extendsTo
|
gptkb:unrestricted_Hartree-Fock
gptkb:restricted_Hartree-Fock
generalized Hartree-Fock
multi-configurational Hartree-Fock
|
|
gptkbp:form
|
gptkb:Pople-Nesbet_equations
gptkb:Roothaan_equations
gptkb:Fock_operator
|
|
gptkbp:generalizes
|
gptkb:post-Hartree-Fock_methods
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Hartree-Fock theory
|
|
gptkbp:ignores
|
electron correlation
|
|
gptkbp:implementedIn
|
gptkb:GAMESS
gptkb:NWChem
gptkb:ORCA
gptkb:Gaussian_software
|
|
gptkbp:introducedIn
|
1928
|
|
gptkbp:limitation
|
does not account for dispersion forces
incomplete description of electron correlation
overestimates band gaps
|
|
gptkbp:relatedTo
|
gptkb:density_functional_theory
|
|
gptkbp:requires
|
iterative solution
|
|
gptkbp:solvedBy
|
Schrödinger equation approximately
|
|
gptkbp:usedFor
|
electronic structure calculations
|
|
gptkbp:usedIn
|
computational physics
quantum chemistry
|
|
gptkbp:yield
|
self-consistent field
|
|
gptkbp:bfsParent
|
gptkb:ab_initio_molecular_dynamics
|
|
gptkbp:bfsLayer
|
7
|