An efficient density-functional-theory force evaluation for large molecular systems.

Reine, Simen; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve; Pawlowski, Filip; Salek, Pawel

Reine, Simen; Krapp, Andreas; Iozzi, Maria Francesca; Bakken, Vebjørn; Helgaker, Trygve; Pawlowski, Filip; Salek, Pawel.

Afiliación

Reine S; Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. simen.reine@kjemi.uio.no

J Chem Phys ; 133(4): 044102, 2010 Jul 28.

Article en En | MEDLINE | ID: mdl-20687628

RESUMEN

An efficient, linear-scaling implementation of Kohn-Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency and greater simplicity, the near-field Coulomb force contribution is calculated by expanding the solid-harmonic Gaussian basis functions in Hermite rather than Cartesian Gaussians. The efficiency and linear complexity of the molecular-force evaluation is demonstrated by sample calculations and applied to the geometry optimization of a few selected large systems.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Phys Año: 2010 Tipo del documento: Article País de afiliación: Noruega Pais de publicación: Estados Unidos

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