Fock matrix

E645111

matrix one-electron Hamiltonian operator quantum chemistry concept

The Fock matrix is the effective one-electron Hamiltonian used in Hartree–Fock calculations to determine molecular orbitals and approximate electronic structure.

Try in SPARQL Jump to: Statements Referenced by

Statements (49)

Predicate	Object
instanceOf	matrix ⓘ one-electron Hamiltonian ⓘ operator ⓘ quantum chemistry concept ⓘ
actsOn	molecular orbitals ⓘ spin orbitals ⓘ
appearsIn	Hartree–Fock secular equation NERFINISHED ⓘ generalized eigenvalue problem F C = S C ε ⓘ
approximates	electronic Hamiltonian ⓘ
componentOf	Fock operator NERFINISHED ⓘ
definedIn	Hartree–Fock equations NERFINISHED ⓘ
dependsOn	density matrix ⓘ one-electron integrals ⓘ two-electron integrals ⓘ
domain	Hilbert space of spin orbitals ⓘ
elementDependsOn	density matrix elements ⓘ electron–electron repulsion integrals ⓘ overlap matrix ⓘ
expressedIn	atomic orbital basis ⓘ molecular orbital basis ⓘ
generalizedBy	Kohn–Sham matrix NERFINISHED ⓘ
hasElementType	Fock matrix element ⓘ
hasProperty	Hermitian ⓘ nonlinear functional of the orbitals ⓘ real (for real basis functions) ⓘ
hasRole	effective one-electron Hamiltonian ⓘ generator of molecular orbitals ⓘ
includesContributionFrom	Coulomb operator NERFINISHED ⓘ core Hamiltonian ⓘ exchange operator ⓘ
namedAfter	Vladimir Fock NERFINISHED ⓘ
range	Hilbert space of spin orbitals ⓘ
relatedTo	Kohn–Sham operator NERFINISHED ⓘ Pople–Nesbet equations NERFINISHED ⓘ Roothaan equations NERFINISHED ⓘ
usedFor	approximating electronic structure ⓘ computing total electronic energy ⓘ determining molecular orbitals ⓘ determining orbital energies ⓘ iterative self-consistent field optimization ⓘ
usedIn	Hartree–Fock method NERFINISHED ⓘ ab initio quantum chemistry ⓘ electronic structure calculations ⓘ molecular orbital theory ⓘ restricted Hartree–Fock NERFINISHED ⓘ restricted open-shell Hartree–Fock NERFINISHED ⓘ self-consistent field method NERFINISHED ⓘ semiempirical molecular orbital methods ⓘ unrestricted Hartree–Fock NERFINISHED ⓘ

Referenced by (1)

Full triples — surface form annotated when it differs from this entity's canonical label.

Hartree–Fock method → yields → Fock matrix ⓘ