Natural occupation numbers in two-electron quantum rings.
Identifieur interne : 003103 ( Ncbi/Merge ); précédent : 003102; suivant : 003104Natural occupation numbers in two-electron quantum rings.
Auteurs : Vincent Tognetti [France] ; Pierre-François Loos [Australie]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2016.
Abstract
Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.
DOI: 10.1063/1.4940919
PubMed: 26851909
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Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">26851909</PMID><DateCreated><Year>2016</Year><Month>02</Month><Day>08</Day></DateCreated><DateCompleted><Year>2016</Year><Month>06</Month><Day>27</Day></DateCompleted><DateRevised><Year>2016</Year><Month>02</Month><Day>08</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>144</Volume><Issue>5</Issue><PubDate><Year>2016</Year><Month>Feb</Month><Day>07</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Natural occupation numbers in two-electron quantum rings.</ArticleTitle><Pagination><MedlinePgn>054108</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4940919</ELocationID><Abstract><AbstractText>Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Tognetti</LastName><ForeName>Vincent</ForeName><Initials>V</Initials><AffiliationInfo><Affiliation>Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Loos</LastName><ForeName>Pierre-François</ForeName><Initials>PF</Initials><AffiliationInfo><Affiliation>Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType><PublicationType UI="D013485">Research Support, Non-U.S. Gov't</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>2016</Year><Month>2</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>2</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>2</Month><Day>8</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">26851909</ArticleId><ArticleId IdType="doi">10.1063/1.4940919</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Australie</li><li>France</li></country></list><tree><country name="France"><noRegion><name sortKey="Tognetti, Vincent" sort="Tognetti, Vincent" uniqKey="Tognetti V" first="Vincent" last="Tognetti">Vincent Tognetti</name></noRegion></country><country name="Australie"><noRegion><name sortKey="Loos, Pierre Francois" sort="Loos, Pierre Francois" uniqKey="Loos P" first="Pierre-François" last="Loos">Pierre-François Loos</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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