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Estimation of errors in Coulomb and exchange matrix construction
KTH, School of Biotechnology (BIO).
KTH, School of Biotechnology (BIO).
KTH, School of Biotechnology (BIO).
(English)Manuscript (Other academic)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7745OAI: oai:DiVA.org:kth-7745DiVA: diva2:12862
Note
QC 20100817Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2010-08-17Bibliographically approved
In thesis
1. Quantum Chemistry for Large Systems
Open this publication in new window or tab >>Quantum Chemistry for Large Systems
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. Density matrix purification, which is a method used to construct the density matrix for a given Fock matrix, is also discussed.

The methods described are not only applicable in the Hartree-Fock case, but also in Kohn-Sham Density Functional Theory calculations, where the Coulomb and exchange matrices are parts of the Kohn-Sham matrix. Screening techniques for reducing the computational complexity of both Coulomb and exchange computations are discussed, including the fast multipole method, used for efficient computation of the Coulomb matrix.

The thesis also discusses how sparsity in the matrices occurring in Hartree-Fock and Kohn-Sham Density Functional Theory calculations can be used to achieve more efficient storage of matrices as well as more efficient operations on them.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. xi, 56 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
Keyword
quantum chemistry, fast multipole method, density matrix purification, sparse matrices
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4561 (URN)978-91-7178-797-2 (ISBN)
Public defence
2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
Opponent
Supervisors
Note
QC 20100817Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2010-08-17Bibliographically approved

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Rudberg, EliasRubensson, Emanuel H.Salek, Pawel
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CiteExportLink to record
Permanent link

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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