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Article: Optimization of orbital-specific virtuals in local Mller-Plesset perturbation theory

TitleOptimization of orbital-specific virtuals in local Mller-Plesset perturbation theory
Authors
Issue Date2012
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2012, v. 136 n. 12, Article no. 124106 How to Cite?
AbstractWe present an orbital-optimized version of our orbital-specific-virtuals second-order Mller-Plesset perturbation theory (OSV-MP2). The OSV model is a local correlation ansatz with a small basis of virtual functions for each occupied orbital. It is related to the Pulay-Saeb approach, in which domains of virtual orbitals are drawn from a single set of projected atomic orbitals; but here the virtual functions associated with a particular occupied orbital are specifically tailored to the correlation effects in which that orbital participates. In this study, the shapes of the OSVs are optimized simultaneously with the OSV-MP2 amplitudes by minimizing the Hylleraas functional or approximations to it. It is found that optimized OSVs are considerably more accurate than the OSVs obtained through singular value decomposition of diagonal blocks of MP2 amplitudes, as used in our earlier work. Orbital-optimized OSV-MP2 recovers smooth potential energy surfaces regardless of the number of virtuals. Full optimization is still computationally demanding, but orbital optimization in a diagonal or Kapuy-type MP2 approximation provides an attractive scheme for determining accurate OSVs. © 2012 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/231082
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959

 

DC FieldValueLanguage
dc.contributor.authorKurashige, Y-
dc.contributor.authorYang, J-
dc.contributor.authorChan, GKL-
dc.contributor.authorManby, FR-
dc.date.accessioned2016-09-02T04:21:58Z-
dc.date.available2016-09-02T04:21:58Z-
dc.date.issued2012-
dc.identifier.citationJournal of Chemical Physics, 2012, v. 136 n. 12, Article no. 124106-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/231082-
dc.description.abstractWe present an orbital-optimized version of our orbital-specific-virtuals second-order Mller-Plesset perturbation theory (OSV-MP2). The OSV model is a local correlation ansatz with a small basis of virtual functions for each occupied orbital. It is related to the Pulay-Saeb approach, in which domains of virtual orbitals are drawn from a single set of projected atomic orbitals; but here the virtual functions associated with a particular occupied orbital are specifically tailored to the correlation effects in which that orbital participates. In this study, the shapes of the OSVs are optimized simultaneously with the OSV-MP2 amplitudes by minimizing the Hylleraas functional or approximations to it. It is found that optimized OSVs are considerably more accurate than the OSVs obtained through singular value decomposition of diagonal blocks of MP2 amplitudes, as used in our earlier work. Orbital-optimized OSV-MP2 recovers smooth potential energy surfaces regardless of the number of virtuals. Full optimization is still computationally demanding, but orbital optimization in a diagonal or Kapuy-type MP2 approximation provides an attractive scheme for determining accurate OSVs. © 2012 American Institute of Physics.-
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.titleOptimization of orbital-specific virtuals in local Mller-Plesset perturbation theory-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.3696962-
dc.identifier.pmid22462834-
dc.identifier.scopuseid_2-s2.0-84859551968-
dc.identifier.volume136-
dc.identifier.issue12-
dc.identifier.spageArticle no. 124106-
dc.identifier.epageArticle no. 124106-
dc.publisher.placeUnited States-

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