Source:http://linkedlifedata.com/resource/pubmed/id/19485442
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
20
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| pubmed:dateCreated |
2009-6-2
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| pubmed:abstractText |
Based on our linear-scaling atomic orbital second-order Møller-Plesset perturbation theory (AO-MP2) method [J. Chem. Phys. 130, 064107 (2009)], we explore the use of Cholesky-decomposed pseudodensity (CDD) matrices within the Laplace formulation. Numerically significant contributions are preselected using our multipole-based integral estimates as upper bounds to two-electron integrals so that the 1/R(6) decay behavior of transformed Coulomb-type products is exploited. In addition, we combine our new CDD-MP2 method with the resolution of the identity (RI) approach. Even though the use of RI results in a method that shows a quadratic scaling behavior in the dominant steps, gains of up to one or two orders of magnitude vs. our original AO-MP2 method are observed in particular for larger basis sets.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
May
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| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
28
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| pubmed:volume |
130
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
204112
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| pubmed:year |
2009
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| pubmed:articleTitle |
Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory.
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| pubmed:affiliation |
Theoretische Chemie, Universität Tübingen, Auf der Morgenstelle 8, D-72076 Tübingen, Germany.
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| pubmed:publicationType |
Journal Article
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