Natural occupation numbers in two-electron quantum rings.
Identifieur interne : 001A66 ( Main/Exploration ); précédent : 001A65; suivant : 001A67Natural 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
Affiliations:
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: 002237
- to stream PubMed, to step Curation: 002211
- to stream PubMed, to step Checkpoint: 002211
- to stream Ncbi, to step Merge: 003103
- to stream Ncbi, to step Curation: 003103
- to stream Ncbi, to step Checkpoint: 003103
- to stream Main, to step Merge: 001A62
- to stream Main, to step Curation: 001A66
Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Natural occupation numbers in two-electron quantum rings.</title><author><name sortKey="Tognetti, Vincent" sort="Tognetti, Vincent" uniqKey="Tognetti V" first="Vincent" last="Tognetti">Vincent Tognetti</name><affiliation wicri:level="1"><nlm:affiliation>Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex</wicri:regionArea><wicri:noRegion>Cedex</wicri:noRegion><wicri:noRegion>Cedex</wicri:noRegion></affiliation></author><author><name sortKey="Loos, Pierre Francois" sort="Loos, Pierre Francois" uniqKey="Loos P" first="Pierre-François" last="Loos">Pierre-François Loos</name><affiliation wicri:level="1"><nlm:affiliation>Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>Research School of Chemistry, Australian National University, Canberra ACT 2601</wicri:regionArea><wicri:noRegion>Canberra ACT 2601</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2016">2016</date><idno type="RBID">pubmed:26851909</idno><idno type="pmid">26851909</idno><idno type="doi">10.1063/1.4940919</idno><idno type="wicri:Area/PubMed/Corpus">002237</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">002237</idno><idno type="wicri:Area/PubMed/Curation">002211</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">002211</idno><idno type="wicri:Area/PubMed/Checkpoint">002211</idno><idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">002211</idno><idno type="wicri:Area/Ncbi/Merge">003103</idno><idno type="wicri:Area/Ncbi/Curation">003103</idno><idno type="wicri:Area/Ncbi/Checkpoint">003103</idno><idno type="wicri:Area/Main/Merge">001A62</idno><idno type="wicri:Area/Main/Curation">001A66</idno><idno type="wicri:Area/Main/Exploration">001A66</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Natural occupation numbers in two-electron quantum rings.</title><author><name sortKey="Tognetti, Vincent" sort="Tognetti, Vincent" uniqKey="Tognetti V" first="Vincent" last="Tognetti">Vincent Tognetti</name><affiliation wicri:level="1"><nlm:affiliation>Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex</wicri:regionArea><wicri:noRegion>Cedex</wicri:noRegion><wicri:noRegion>Cedex</wicri:noRegion></affiliation></author><author><name sortKey="Loos, Pierre Francois" sort="Loos, Pierre Francois" uniqKey="Loos P" first="Pierre-François" last="Loos">Pierre-François Loos</name><affiliation wicri:level="1"><nlm:affiliation>Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>Research School of Chemistry, Australian National University, Canberra ACT 2601</wicri:regionArea><wicri:noRegion>Canberra ACT 2601</wicri:noRegion></affiliation></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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.</div></front></TEI><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)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Asie/explor/AustralieFrV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 001A66 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 001A66 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Asie
|area= AustralieFrV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= pubmed:26851909
|texte= Natural occupation numbers in two-electron quantum rings.
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Exploration/RBID.i -Sk "pubmed:26851909" \
| HfdSelect -Kh $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd \
| NlmPubMed2Wicri -a AustralieFrV1
| This area was generated with Dilib version V0.6.33. |  |