Source:http://linkedlifedata.com/resource/pubmed/id/17381199
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
11
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| pubmed:dateCreated |
2007-3-26
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| pubmed:abstractText |
A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field (SCF) theories is presented and illustrated with applications to molecules consisting of more than 1000 atoms. The diagonalization bottleneck of traditional SCF methods is avoided by carrying out a minimization of the Roothaan-Hall (RH) energy function and solving the Newton equations using the preconditioned conjugate-gradient (PCG) method. For rapid PCG convergence, the Lowdin orthogonal atomic orbital basis is used. The resulting linear-scaling trust-region Roothaan-Hall (LS-TRRH) method works by the introduction of a level-shift parameter in the RH Newton equations. A great advantage of the LS-TRRH method is that the optimal level shift can be determined at no extra cost, ensuring fast and robust convergence of both the SCF iterations and the level-shifted Newton equations. For density averaging, the authors use the trust-region density-subspace minimization (TRDSM) method, which, unlike the traditional direct inversion in the iterative subspace (DIIS) scheme, is firmly based on the principle of energy minimization. When combined with a linear-scaling evaluation of the Fock/Kohn-Sham matrix (including a boxed fitting of the electron density), LS-TRRH and TRDSM methods constitute the linear-scaling trust-region SCF (LS-TRSCF) method. The LS-TRSCF method compares favorably with the traditional SCF/DIIS scheme, converging smoothly and reliably in cases where the latter method fails. In one case where the LS-TRSCF method converges smoothly to a minimum, the SCF/DIIS method converges to a saddle point.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Mar
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| pubmed:issn |
0021-9606
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| pubmed:author |
pubmed-author:CorianiSoniaS,
pubmed-author:HøstStinneS,
pubmed-author:HelgakerTrygveT,
pubmed-author:JørgensenPoulP,
pubmed-author:JansíkBranislavB,
pubmed-author:ManninenPekkaP,
pubmed-author:OlsenJeppeJ,
pubmed-author:Paw?owskiFilipF,
pubmed-author:ReineSimenS,
pubmed-author:Sa?ekPawe?P,
pubmed-author:TellgrenErikE,
pubmed-author:ThøgersenLeaL
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| pubmed:issnType |
Print
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| pubmed:day |
21
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| pubmed:volume |
126
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| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
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| pubmed:pagination |
114110
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| pubmed:year |
2007
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| pubmed:articleTitle |
Linear-scaling implementation of molecular electronic self-consistent field theory.
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| pubmed:affiliation |
Department of Theoretical Chemistry, The Royal Institute of Technology, SE-10691 Stockholm, Sweden.
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| pubmed:publicationType |
Journal Article
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