Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

E. Cancès

doi:10.1063/1.1373430

Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

E. Cancès

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

Relaxed constraint algorithms (RCA) were proposed to solve the extended Kohn-Sham problem. RCA consisted of allowing fractional occupancy of the molecular orbitals during minimization procedure. The simulatneous optimization of energy levels and the occupation numbers was broken through RCA. RCA provided better robustness properties than any other self-consistent field algorithms. The numerical solution of Kohn-Sham equation was lower in energy when computed with RCA.

langue originale	Anglais
Pages (de - à)	10616-10622
Nombre de pages	7
journal	Journal of Chemical Physics
Volume	114
Numéro de publication	24
Les DOIs	https://doi.org/10.1063/1.1373430
état	Publié - 22 juin 2001

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10.1063/1.1373430

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title = "Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers",

abstract = "Relaxed constraint algorithms (RCA) were proposed to solve the extended Kohn-Sham problem. RCA consisted of allowing fractional occupancy of the molecular orbitals during minimization procedure. The simulatneous optimization of energy levels and the occupation numbers was broken through RCA. RCA provided better robustness properties than any other self-consistent field algorithms. The numerical solution of Kohn-Sham equation was lower in energy when computed with RCA.",

author = "E. Canc{\`e}s",

year = "2001",

month = jun,

day = "22",

doi = "10.1063/1.1373430",

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journal = "Journal of Chemical Physics",

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AU - Cancès, E.

PY - 2001/6/22

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AB - Relaxed constraint algorithms (RCA) were proposed to solve the extended Kohn-Sham problem. RCA consisted of allowing fractional occupancy of the molecular orbitals during minimization procedure. The simulatneous optimization of energy levels and the occupation numbers was broken through RCA. RCA provided better robustness properties than any other self-consistent field algorithms. The numerical solution of Kohn-Sham equation was lower in energy when computed with RCA.

UR - https://www.scopus.com/pages/publications/0035933396

U2 - 10.1063/1.1373430

DO - 10.1063/1.1373430

M3 - Article

AN - SCOPUS:0035933396

SN - 0021-9606

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SP - 10616

EP - 10622

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -

Self-consistent field algorithms for Kohn-Sham models with fractional occupation numbers

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