self-consistent field (SCF) procedure
GPTKB entity
Statements (17)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:basisFor |
gptkb:Hartree-Fock_method
Kohn-Sham density functional theory |
| gptkbp:category |
quantum mechanical approximation method
|
| gptkbp:convergesWhen |
input and output densities are equal within threshold
|
| gptkbp:firstDescribed |
gptkb:Douglas_Hartree
gptkb:John_C._Slater |
| gptkbp:goal |
find self-consistent solution to electronic Schrödinger equation
|
| https://www.w3.org/2000/01/rdf-schema#label |
self-consistent field (SCF) procedure
|
| gptkbp:involves |
iterative process
Fock matrix construction density matrix update |
| gptkbp:relatedTo |
gptkb:mean-field_theory
|
| gptkbp:usedIn |
quantum chemistry
molecular electronic structure calculations |
| gptkbp:bfsParent |
gptkb:Density_Functional_Theory
|
| gptkbp:bfsLayer |
7
|