Diagonalization-free SCF

Alistair P. Rendell

doi:10.1016/0009-2614(94)01053-6

Diagonalization-free SCF

Alistair P. Rendell

Research output: Contribution to journal › Article › peer-review

22 Citations (Scopus)

Abstract

The diagonalization in a standard self-consistent field (SCF) procedure is replaced by a Newton-Raphson or augmented Hessian relaxation step, using a one-electron representation of the Hessian. The direct inversion of the iterative subspace (DIIS) method is used to extrapolate between iterations. The convergence properties and number of Fock builds required is found to be roughly equivalent to a DIIS/diagonalization based SCF procedure. The new algorithm should be better suited to parallelization, but may also be faster on sequential machines.

Original language	English
Pages (from-to)	204-210
Number of pages	7
Journal	Chemical Physics Letters
Volume	229
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(94)01053-6
Publication status	Published - 28 Oct 1994
Externally published	Yes

Access to Document

10.1016/0009-2614(94)01053-6Licence: In Copyright

Cite this

@article{9ae59219435b47899d27520fa4239adb,

title = "Diagonalization-free SCF",

abstract = "The diagonalization in a standard self-consistent field (SCF) procedure is replaced by a Newton-Raphson or augmented Hessian relaxation step, using a one-electron representation of the Hessian. The direct inversion of the iterative subspace (DIIS) method is used to extrapolate between iterations. The convergence properties and number of Fock builds required is found to be roughly equivalent to a DIIS/diagonalization based SCF procedure. The new algorithm should be better suited to parallelization, but may also be faster on sequential machines.",

author = "Rendell, \{Alistair P.\}",

year = "1994",

month = oct,

day = "28",

doi = "10.1016/0009-2614(94)01053-6",

language = "English",

volume = "229",

pages = "204--210",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3",

}

TY - JOUR

T1 - Diagonalization-free SCF

AU - Rendell, Alistair P.

PY - 1994/10/28

Y1 - 1994/10/28

N2 - The diagonalization in a standard self-consistent field (SCF) procedure is replaced by a Newton-Raphson or augmented Hessian relaxation step, using a one-electron representation of the Hessian. The direct inversion of the iterative subspace (DIIS) method is used to extrapolate between iterations. The convergence properties and number of Fock builds required is found to be roughly equivalent to a DIIS/diagonalization based SCF procedure. The new algorithm should be better suited to parallelization, but may also be faster on sequential machines.

AB - The diagonalization in a standard self-consistent field (SCF) procedure is replaced by a Newton-Raphson or augmented Hessian relaxation step, using a one-electron representation of the Hessian. The direct inversion of the iterative subspace (DIIS) method is used to extrapolate between iterations. The convergence properties and number of Fock builds required is found to be roughly equivalent to a DIIS/diagonalization based SCF procedure. The new algorithm should be better suited to parallelization, but may also be faster on sequential machines.

UR - https://www.scopus.com/pages/publications/0000766677

U2 - 10.1016/0009-2614(94)01053-6

DO - 10.1016/0009-2614(94)01053-6

M3 - Article

AN - SCOPUS:0000766677

SN - 0009-2614

VL - 229

SP - 204

EP - 210

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Diagonalization-free SCF

Abstract

Access to Document

Other files and links

Fingerprint

Cite this