Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions
2009 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 5, no 1, 80-85 p.Article in journal (Refereed) Published
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].
Place, publisher, year, edition, pages
2009. Vol. 5, no 1, 80-85 p.
linear scaling computation, consistent-field method, fock matrix, hartree-fock
IdentifiersURN: urn:nbn:se:kth:diva-18104DOI: 10.1021/ct8002145ISI: 000262432000009ScopusID: 2-s2.0-61449155566OAI: oai:DiVA.org:kth-18104DiVA: diva2:336150
QC 201005252010-08-052010-08-052011-01-14Bibliographically approved