Statements (18)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:algorithm
|
| gptkbp:alsoKnownAs |
Pulay method
|
| gptkbp:appliesTo |
gptkb:Hartree-Fock_method
gptkb:Kohn-Sham_equations electronic structure calculations |
| gptkbp:citation |
Peter Pulay, Chemical Physics Letters, 1980, 73, 393-398
|
| gptkbp:field |
gptkb:density_functional_theory
computational chemistry |
| https://www.w3.org/2000/01/rdf-schema#label |
Pulay mixing
|
| gptkbp:introducedIn |
1980
|
| gptkbp:inventedBy |
gptkb:Peter_Pulay
|
| gptkbp:method |
gptkb:logic
|
| gptkbp:purpose |
accelerate convergence
|
| gptkbp:relatedTo |
gptkb:Broyden's_method
Anderson mixing |
| gptkbp:usedFor |
self-consistent field calculations
|
| gptkbp:bfsParent |
gptkb:Peter_Pulay
|
| gptkbp:bfsLayer |
7
|