direct inversion in the iterative subspace (DIIS)
GPTKB entity
Statements (18)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:algorithm
|
| gptkbp:alternativeName |
gptkb:Pulay_mixing
|
| gptkbp:appliesTo |
gptkb:Hartree-Fock_method
Kohn-Sham density functional theory |
| gptkbp:citation |
Pulay, P. (1980). Chem. Phys. Lett. 73, 393-398.
|
| gptkbp:commonIn |
quantum chemistry software
|
| gptkbp:effect |
improves convergence rate
|
| gptkbp:field |
computational chemistry
quantum chemistry |
| https://www.w3.org/2000/01/rdf-schema#label |
direct inversion in the iterative subspace (DIIS)
|
| gptkbp:introducedIn |
1980
|
| gptkbp:inventedBy |
gptkb:Peter_Pulay
|
| gptkbp:method |
gptkb:logic
|
| gptkbp:purpose |
accelerate convergence of self-consistent field (SCF) calculations
|
| gptkbp:uses |
error vectors
linear combination of previous solutions |
| gptkbp:bfsParent |
gptkb:Peter_Pulay
|
| gptkbp:bfsLayer |
7
|