Trust Region Minimization of Orbital Localization Functions.

Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul

Høyvik, Ida-Marie; Jansik, Branislav; Jørgensen, Poul.

Afiliación

Høyvik IM; qLEAP, Dept. of Chemistry, Aarhus University , Langelandsgade 140, DK-8000 Aarhus, Denmark.
Jansik B; qLEAP, Dept. of Chemistry, Aarhus University , Langelandsgade 140, DK-8000 Aarhus, Denmark.
Jørgensen P; qLEAP, Dept. of Chemistry, Aarhus University , Langelandsgade 140, DK-8000 Aarhus, Denmark.

J Chem Theory Comput ; 8(9): 3137-46, 2012 Sep 11.

Article en En | MEDLINE | ID: mdl-26605725

RESUMEN

The trust region method has been applied to the minimization of localization functions, and it is shown that both local occupied and local virtual Hartree-Fock (HF) orbitals can be obtained. Because step sizes are size extensive in the trust region method, large steps may be required when the method is applied to large molecular systems. For an exponential parametrization of the localization function only small steps are allowed, and the standard trust radius update therefore has been replaced by a scheme where the direction of the step is determined using a conservative estimate of the trust radius and the length of the step is determined from a line search along the obtained direction. Numerical results for large molecular systems have shown that large steps can then safely be taken, and a robust and nearly monotonic convergence is obtained.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2012 Tipo del documento: Article País de afiliación: Dinamarca Pais de publicación: Estados Unidos

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