Stochastic evaluation of second-order many-body perturbation energies.
Identifieur interne : 001351 ( Main/Corpus ); précédent : 001350; suivant : 001352Stochastic evaluation of second-order many-body perturbation energies.
Auteurs : Soohaeng Yoo Willow ; Kwang S. Kim ; So HirataSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2012.
Abstract
With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and non-negative everywhere, and share the same singularities as the integrands. They thus generate appropriate distributions of four-electron walkers via the Metropolis algorithm, yielding correlation energies of small molecules within a few mE(h) of the correct values after 10(8) Monte Carlo steps. This algorithm does away with the integral transformation as the hotspot of the usual algorithms, has a far superior size dependence of cost, does not suffer from the sign problem of some quantum Monte Carlo methods, and potentially easily parallelizable and extensible to other more complex electron-correlation theories.
DOI: 10.1063/1.4768697
PubMed: 23205996
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Kim</name></author><author><name sortKey="Hirata, So" sort="Hirata, So" uniqKey="Hirata S" first="So" last="Hirata">So Hirata</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2012">2012</date><idno type="RBID">pubmed:23205996</idno><idno type="pmid">23205996</idno><idno type="doi">10.1063/1.4768697</idno><idno type="wicri:Area/Main/Corpus">001351</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Corpus" wicri:corpus="PubMed">001351</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Stochastic evaluation of second-order many-body perturbation energies.</title><author><name sortKey="Willow, Soohaeng Yoo" sort="Willow, Soohaeng Yoo" uniqKey="Willow S" first="Soohaeng Yoo" last="Willow">Soohaeng Yoo Willow</name><affiliation><nlm:affiliation>Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.</nlm:affiliation></affiliation></author><author><name sortKey="Kim, Kwang S" sort="Kim, Kwang S" uniqKey="Kim K" first="Kwang S" last="Kim">Kwang S. Kim</name></author><author><name sortKey="Hirata, So" sort="Hirata, So" uniqKey="Hirata S" first="So" last="Hirata">So Hirata</name></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2012" type="published">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and non-negative everywhere, and share the same singularities as the integrands. They thus generate appropriate distributions of four-electron walkers via the Metropolis algorithm, yielding correlation energies of small molecules within a few mE(h) of the correct values after 10(8) Monte Carlo steps. This algorithm does away with the integral transformation as the hotspot of the usual algorithms, has a far superior size dependence of cost, does not suffer from the sign problem of some quantum Monte Carlo methods, and potentially easily parallelizable and extensible to other more complex electron-correlation theories.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">23205996</PMID><DateCompleted><Year>2013</Year><Month>05</Month><Day>07</Day></DateCompleted><DateRevised><Year>2012</Year><Month>12</Month><Day>04</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>137</Volume><Issue>20</Issue><PubDate><Year>2012</Year><Month>Nov</Month><Day>28</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Stochastic evaluation of second-order many-body perturbation energies.</ArticleTitle><Pagination><MedlinePgn>204122</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4768697</ELocationID><Abstract><AbstractText>With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and non-negative everywhere, and share the same singularities as the integrands. They thus generate appropriate distributions of four-electron walkers via the Metropolis algorithm, yielding correlation energies of small molecules within a few mE(h) of the correct values after 10(8) Monte Carlo steps. This algorithm does away with the integral transformation as the hotspot of the usual algorithms, has a far superior size dependence of cost, does not suffer from the sign problem of some quantum Monte Carlo methods, and potentially easily parallelizable and extensible to other more complex electron-correlation theories.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Willow</LastName><ForeName>Soohaeng Yoo</ForeName><Initials>SY</Initials><AffiliationInfo><Affiliation>Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kim</LastName><ForeName>Kwang S</ForeName><Initials>KS</Initials></Author><Author ValidYN="Y"><LastName>Hirata</LastName><ForeName>So</ForeName><Initials>S</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Phys</MedlineTA><NlmUniqueID>0375360</NlmUniqueID><ISSNLinking>0021-9606</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2012</Year><Month>12</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2012</Year><Month>12</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>12</Month><Day>5</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">23205996</ArticleId><ArticleId IdType="doi">10.1063/1.4768697</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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