Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix Constructions
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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
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].

Place, publisher, year, edition, pages
2009. Vol. 5, no 1, 80-85 p.
Keyword [en]
linear scaling computation, consistent-field method, fock matrix, hartree-fock
Identifiers
URN: urn:nbn:se:kth:diva-18104DOI: 10.1021/ct8002145ISI: 000262432000009Scopus ID: 2-s2.0-61449155566OAI: oai:DiVA.org:kth-18104DiVA: diva2:336150
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Rudberg, EliasRubensson, Emanuel H.Salek, Pawel
By organisation
Theoretical Chemistry
In the same journal
Journal of Chemical Theory and Computation

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 31 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf