Fock matrix
E645111
The Fock matrix is the effective one-electron Hamiltonian used in Hartree–Fock calculations to determine molecular orbitals and approximate electronic structure.
All labels observed (1)
| Label | Occurrences |
|---|---|
| Fock matrix canonical | 1 |
How this entity was disambiguated
This entity first appeared as the object of triple T7150544 — resolving that mention is where its identity was fixed. The disambiguator weighed these candidate entities and picked the highlighted one (or “None”, minting a new entity). This is how homonymy is resolved: the same surface form can point to different entities.
NED1
Entity disambiguation (via context triple)
gpt-5-mini-2025-08-07
Target entity: Fock matrix Context triple: [Hartree–Fock method, yields, Fock matrix]
-
A.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
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B.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
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C.
Fock
Fock is a Swedish surname associated with several notable historical figures and families in Sweden.
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D.
Huang–Rhys factor
The Huang–Rhys factor is a dimensionless parameter in solid-state and molecular spectroscopy that quantifies the strength of electron–phonon (vibronic) coupling during electronic transitions.
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E.
Clebsch–Gordan coefficients
Clebsch–Gordan coefficients are numerical factors in quantum mechanics and representation theory that describe how to combine two angular momenta (or group representations) into a single resultant one.
- F. None of above. chosen
- G. Unsure - the case is ambiguous/there is not enough information to decide.
NED2
Entity disambiguation (via description)
gpt-5-mini-2025-08-07
Target entity: Fock matrix Target entity description: The Fock matrix is the effective one-electron Hamiltonian used in Hartree–Fock calculations to determine molecular orbitals and approximate electronic structure.
-
A.
Hartree–Fock method
The Hartree–Fock method is an approximate quantum mechanical approach for determining the electronic structure of atoms, molecules, and solids by modeling electrons as occupying self-consistent single-particle orbitals.
-
B.
Extended Hückel method
The Extended Hückel method is a semi-empirical quantum chemistry approach developed by Roald Hoffmann to approximate molecular electronic structure and bonding using simplified orbital interactions.
-
C.
Fock
Fock is a Swedish surname associated with several notable historical figures and families in Sweden.
-
D.
Huang–Rhys factor
The Huang–Rhys factor is a dimensionless parameter in solid-state and molecular spectroscopy that quantifies the strength of electron–phonon (vibronic) coupling during electronic transitions.
-
E.
Clebsch–Gordan coefficients
Clebsch–Gordan coefficients are numerical factors in quantum mechanics and representation theory that describe how to combine two angular momenta (or group representations) into a single resultant one.
- F. None of above. chosen
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 ⓘ |
How these facts were elicited
The pipeline generated the facts above by prompting gpt-5.1 with this entity's name + description and the instruction below.
Instruction
You are a knowledge base construction expert. Given a subject entity and a description of it, return factual statements that you know for the subject as a JSON list of dictionaries(triples), where keys must be "subject", "predicate" and "object". The number of facts may be very high, between 25 to 50 or more, for very popular subjects. For less popular subjects, the number of facts can be very low, like 5 or 10. # Requirements - If you don't know the subject at all, return an empty list. - If the subject is not a named entity, return an empty list. - Include at least one triple where predicate is "instanceOf". - Do not get too wordy. - Separate several objects into multiple triples with one object.
Input
Subject: Fock matrix Description of subject: The Fock matrix is the effective one-electron Hamiltonian used in Hartree–Fock calculations to determine molecular orbitals and approximate electronic structure.
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.