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Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2009 (engelsk)Inngår i: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 5, nr 1, s. 80-85Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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 e is related to the threshold value tau as epsilon C tau(alpha). 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].

sted, utgiver, år, opplag, sider
2009. Vol. 5, nr 1, s. 80-85
Emneord [en]
linear scaling computation, consistent-field method, fock matrix, hartree-fock
Identifikatorer
URN: urn:nbn:se:kth:diva-18104DOI: 10.1021/ct8002145ISI: 000262432000009Scopus ID: 2-s2.0-61449155566OAI: oai:DiVA.org:kth-18104DiVA, id: diva2:336150
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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Rudberg, EliasRubensson, Emanuel H.Salek, Pawel
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