Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions.

Rudberg, Elias; Rubensson, Emanuel H; Salek, Pawel

Rudberg, Elias; Rubensson, Emanuel H; Salek, Pawel.

Afiliación

Rudberg E; Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Rubensson EH; Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Salek P; Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.

J Chem Theory Comput ; 5(1): 80-5, 2009 Jan 13.

Article en En | MEDLINE | ID: mdl-26609822

RESUMEN

We present a method to compute Coulomb and exchange matrices with predetermined accuracy as measured by a matrix norm. The computation of these matrices is fundamental in Hartree-Fock and Kohn-Sham electronic structure calculations. We show numerically that, when modern algorithms for Coulomb and exchange matrix evaluation are applied, the Euclidean norm of the error matrix Îµ is related to the threshold value τ as Îµ = cτ(α). The presented extrapolation method automatically selects the integral thresholds so that the Euclidean norm of the error matrix is at the requested accuracy. This approach is demonstrated for a variety of systems, including protein-like systems, water clusters, and graphene sheets. The proposed method represents an important step toward complete error control throughout the self-consistent field calculation as described in [J. Math. Phys. 2008, 49, 032103].

Texto completo

Añadir a Mi BVS

Imprimir

XML

PubMed Links

Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2009 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Estados Unidos

Texto completo

Añadir a Mi BVS

Imprimir

XML

PubMed Links

Buscar en Google