Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.
Identifieur interne : 005169 ( Ncbi/Merge ); précédent : 005168; suivant : 005170Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.
Auteurs : Tim Gould [Australie] ; Julien Toulouse [France] ; János G. Ángyán [France] ; John F. Dobson [Australie]Source :
- Journal of chemical theory and computation [ 1549-9626 ] ; 2017.
Abstract
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this work we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show that local approximations in time-dependent density functional theory dispersion energy calculations violate the consistency condition because of incorrect treatment of highly nonlocal "xc kernel" physics, by up to 10% in our tests on closed-shell atoms.
DOI: 10.1021/acs.jctc.7b00996
PubMed: 29111709
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: 000148
- to stream PubMed, to step Curation: 000148
- to stream PubMed, to step Checkpoint: 000148
Links to Exploration step
pubmed:29111709Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.</title>
<author><name sortKey="Gould, Tim" sort="Gould, Tim" uniqKey="Gould T" first="Tim" last="Gould">Tim Gould</name>
<affiliation wicri:level="1"><nlm:affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</nlm:affiliation>
<country xml:lang="fr">Australie</country>
<wicri:regionArea>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111</wicri:regionArea>
<wicri:noRegion>Queensland 4111</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Toulouse, Julien" sort="Toulouse, Julien" uniqKey="Toulouse J" first="Julien" last="Toulouse">Julien Toulouse</name>
<affiliation wicri:level="4"><nlm:affiliation>Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Sorbonne Universités, CNRS , F-75005 Paris, France.</nlm:affiliation>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Sorbonne Universités, CNRS , F-75005 Paris</wicri:regionArea>
<wicri:noRegion>75005 Paris</wicri:noRegion>
<orgName type="university">Université Pierre-et-Marie-Curie</orgName>
<placeName><settlement type="city">Paris</settlement>
<region type="region" nuts="2">Île-de-France</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Angyan, Janos G" sort="Angyan, Janos G" uniqKey="Angyan J" first="János G" last="Ángyán">János G. Ángyán</name>
<affiliation wicri:level="1"><nlm:affiliation>Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine , F-54506 Vandœuvre-lès-Nancy, France.</nlm:affiliation>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine , F-54506 Vandœuvre-lès-Nancy</wicri:regionArea>
<wicri:noRegion>54506 Vandœuvre-lès-Nancy</wicri:noRegion>
<wicri:noRegion>54506 Vandœuvre-lès-Nancy</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Dobson, John F" sort="Dobson, John F" uniqKey="Dobson J" first="John F" last="Dobson">John F. Dobson</name>
<affiliation wicri:level="1"><nlm:affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</nlm:affiliation>
<country xml:lang="fr">Australie</country>
<wicri:regionArea>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111</wicri:regionArea>
<wicri:noRegion>Queensland 4111</wicri:noRegion>
</affiliation>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2017">2017</date>
<idno type="RBID">pubmed:29111709</idno>
<idno type="pmid">29111709</idno>
<idno type="doi">10.1021/acs.jctc.7b00996</idno>
<idno type="wicri:Area/PubMed/Corpus">000148</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000148</idno>
<idno type="wicri:Area/PubMed/Curation">000148</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000148</idno>
<idno type="wicri:Area/PubMed/Checkpoint">000148</idno>
<idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000148</idno>
<idno type="wicri:Area/Ncbi/Merge">005169</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.</title>
<author><name sortKey="Gould, Tim" sort="Gould, Tim" uniqKey="Gould T" first="Tim" last="Gould">Tim Gould</name>
<affiliation wicri:level="1"><nlm:affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</nlm:affiliation>
<country xml:lang="fr">Australie</country>
<wicri:regionArea>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111</wicri:regionArea>
<wicri:noRegion>Queensland 4111</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Toulouse, Julien" sort="Toulouse, Julien" uniqKey="Toulouse J" first="Julien" last="Toulouse">Julien Toulouse</name>
<affiliation wicri:level="4"><nlm:affiliation>Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Sorbonne Universités, CNRS , F-75005 Paris, France.</nlm:affiliation>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Sorbonne Universités, CNRS , F-75005 Paris</wicri:regionArea>
<wicri:noRegion>75005 Paris</wicri:noRegion>
<orgName type="university">Université Pierre-et-Marie-Curie</orgName>
<placeName><settlement type="city">Paris</settlement>
<region type="region" nuts="2">Île-de-France</region>
</placeName>
</affiliation>
</author>
<author><name sortKey="Angyan, Janos G" sort="Angyan, Janos G" uniqKey="Angyan J" first="János G" last="Ángyán">János G. Ángyán</name>
<affiliation wicri:level="1"><nlm:affiliation>Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine , F-54506 Vandœuvre-lès-Nancy, France.</nlm:affiliation>
<country xml:lang="fr">France</country>
<wicri:regionArea>Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine , F-54506 Vandœuvre-lès-Nancy</wicri:regionArea>
<wicri:noRegion>54506 Vandœuvre-lès-Nancy</wicri:noRegion>
<wicri:noRegion>54506 Vandœuvre-lès-Nancy</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Dobson, John F" sort="Dobson, John F" uniqKey="Dobson J" first="John F" last="Dobson">John F. Dobson</name>
<affiliation wicri:level="1"><nlm:affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</nlm:affiliation>
<country xml:lang="fr">Australie</country>
<wicri:regionArea>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111</wicri:regionArea>
<wicri:noRegion>Queensland 4111</wicri:noRegion>
</affiliation>
</author>
</analytic>
<series><title level="j">Journal of chemical theory and computation</title>
<idno type="eISSN">1549-9626</idno>
<imprint><date when="2017" type="published">2017</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass></textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this work we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show that local approximations in time-dependent density functional theory dispersion energy calculations violate the consistency condition because of incorrect treatment of highly nonlocal "xc kernel" physics, by up to 10% in our tests on closed-shell atoms.</div>
</front>
</TEI>
<pubmed><MedlineCitation Status="Publisher" Owner="NLM"><PMID Version="1">29111709</PMID>
<DateCreated><Year>2017</Year>
<Month>11</Month>
<Day>07</Day>
</DateCreated>
<DateRevised><Year>2017</Year>
<Month>11</Month>
<Day>13</Day>
</DateRevised>
<Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1549-9626</ISSN>
<JournalIssue CitedMedium="Internet"><PubDate><Year>2017</Year>
<Month>Nov</Month>
<Day>10</Day>
</PubDate>
</JournalIssue>
<Title>Journal of chemical theory and computation</Title>
<ISOAbbreviation>J Chem Theory Comput</ISOAbbreviation>
</Journal>
<ArticleTitle>Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.</ArticleTitle>
<ELocationID EIdType="doi" ValidYN="Y">10.1021/acs.jctc.7b00996</ELocationID>
<Abstract><AbstractText>A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this work we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show that local approximations in time-dependent density functional theory dispersion energy calculations violate the consistency condition because of incorrect treatment of highly nonlocal "xc kernel" physics, by up to 10% in our tests on closed-shell atoms.</AbstractText>
</Abstract>
<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Gould</LastName>
<ForeName>Tim</ForeName>
<Initials>T</Initials>
<Identifier Source="ORCID">http://orcid.org/0000-0002-7191-9124</Identifier>
<AffiliationInfo><Affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Toulouse</LastName>
<ForeName>Julien</ForeName>
<Initials>J</Initials>
<AffiliationInfo><Affiliation>Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Sorbonne Universités, CNRS , F-75005 Paris, France.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Ángyán</LastName>
<ForeName>János G</ForeName>
<Initials>JG</Initials>
<AffiliationInfo><Affiliation>Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Université de Lorraine , F-54506 Vandœuvre-lès-Nancy, France.</Affiliation>
</AffiliationInfo>
</Author>
<Author ValidYN="Y"><LastName>Dobson</LastName>
<ForeName>John F</ForeName>
<Initials>JF</Initials>
<AffiliationInfo><Affiliation>Queensland Micro- and Nanotechnology Centre, Griffith University , Nathan, Queensland 4111, Australia.</Affiliation>
</AffiliationInfo>
</Author>
</AuthorList>
<Language>eng</Language>
<PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType>
</PublicationTypeList>
<ArticleDate DateType="Electronic"><Year>2017</Year>
<Month>11</Month>
<Day>10</Day>
</ArticleDate>
</Article>
<MedlineJournalInfo><Country>United States</Country>
<MedlineTA>J Chem Theory Comput</MedlineTA>
<NlmUniqueID>101232704</NlmUniqueID>
<ISSNLinking>1549-9618</ISSNLinking>
</MedlineJournalInfo>
</MedlineCitation>
<PubmedData><History><PubMedPubDate PubStatus="pubmed"><Year>2017</Year>
<Month>11</Month>
<Day>8</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="medline"><Year>2017</Year>
<Month>11</Month>
<Day>8</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
<PubMedPubDate PubStatus="entrez"><Year>2017</Year>
<Month>11</Month>
<Day>8</Day>
<Hour>6</Hour>
<Minute>0</Minute>
</PubMedPubDate>
</History>
<PublicationStatus>aheadofprint</PublicationStatus>
<ArticleIdList><ArticleId IdType="pubmed">29111709</ArticleId>
<ArticleId IdType="doi">10.1021/acs.jctc.7b00996</ArticleId>
</ArticleIdList>
</PubmedData>
</pubmed>
<affiliations><list><country><li>Australie</li>
<li>France</li>
</country>
<region><li>Île-de-France</li>
</region>
<settlement><li>Paris</li>
</settlement>
<orgName><li>Université Pierre-et-Marie-Curie</li>
</orgName>
</list>
<tree><country name="Australie"><noRegion><name sortKey="Gould, Tim" sort="Gould, Tim" uniqKey="Gould T" first="Tim" last="Gould">Tim Gould</name>
</noRegion>
<name sortKey="Dobson, John F" sort="Dobson, John F" uniqKey="Dobson J" first="John F" last="Dobson">John F. Dobson</name>
</country>
<country name="France"><region name="Île-de-France"><name sortKey="Toulouse, Julien" sort="Toulouse, Julien" uniqKey="Toulouse J" first="Julien" last="Toulouse">Julien Toulouse</name>
</region>
<name sortKey="Angyan, Janos G" sort="Angyan, Janos G" uniqKey="Angyan J" first="János G" last="Ángyán">János G. Ángyán</name>
</country>
</tree>
</affiliations>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Asie/explor/AustralieFrV1/Data/Ncbi/Merge
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 005169 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Ncbi/Merge/biblio.hfd -nk 005169 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Wicri/Asie |area= AustralieFrV1 |flux= Ncbi |étape= Merge |type= RBID |clé= pubmed:29111709 |texte= Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Ncbi/Merge/RBID.i -Sk "pubmed:29111709" \ | HfdSelect -Kh $EXPLOR_AREA/Data/Ncbi/Merge/biblio.hfd \ | NlmPubMed2Wicri -a AustralieFrV1
This area was generated with Dilib version V0.6.33. |