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Article: Tensor factorizations of local second-order Mller-Plesset theory

TitleTensor factorizations of local second-order Mller-Plesset theory
Authors
Issue Date2011
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2011, v. 134 n. 4, p. Abstract no. 044123 How to Cite?
AbstractEfficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity representation of the doubles amplitudes in local second-order Mller-Plesset perturbation theory. We introduce two approximations-the direct orbital-specific virtual approximation and the full orbital-specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saeb local correlation theories and pair natural orbital correlation theories. We have tested the orbital-specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saeb ansatz, we find that these approximations exhibit favorable accuracy and computational times while yielding smooth potential energy curves.
Persistent Identifierhttp://hdl.handle.net/10722/231088
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorYang, J-
dc.contributor.authorKurashige, Y-
dc.contributor.authorManby, FR-
dc.contributor.authorChan, GKL-
dc.date.accessioned2016-09-02T06:37:05Z-
dc.date.available2016-09-02T06:37:05Z-
dc.date.issued2011-
dc.identifier.citationJournal of Chemical Physics, 2011, v. 134 n. 4, p. Abstract no. 044123-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/231088-
dc.description.abstractEfficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity representation of the doubles amplitudes in local second-order Mller-Plesset perturbation theory. We introduce two approximations-the direct orbital-specific virtual approximation and the full orbital-specific virtual approximation. In these approximations, each occupied orbital is associated with a small set of correlating virtual orbitals. Conceptually, the representation lies between the projected atomic orbital representation in Pulay-Saeb local correlation theories and pair natural orbital correlation theories. We have tested the orbital-specific virtual approximations on a variety of systems and properties including total energies, reaction energies, and potential energy curves. Compared to the Pulay-Saeb ansatz, we find that these approximations exhibit favorable accuracy and computational times while yielding smooth potential energy curves.-
dc.languageeng-
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp-
dc.relation.ispartofJournal of Chemical Physics-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.-
dc.rightsAfter publication: Copyright (year) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (citation of published article) and may be found at (URL/link for published article abstract). Before publication: The following article has been submitted to/accepted by [Name of Journal]. After it is published, it will be found at (URL/link to the entry page of the journal).-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleTensor factorizations of local second-order Mller-Plesset theory-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.3528935-
dc.identifier.scopuseid_2-s2.0-79551611498-
dc.identifier.volume134-
dc.identifier.issue4-
dc.identifier.spageAbstract no. 044123-
dc.identifier.epageAbstract no. 044123-
dc.publisher.placeUnited States-

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