Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies.
Identifieur interne : 000151 ( PubMed/Checkpoint ); précédent : 000150; suivant : 000152Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies.
Auteurs : Adrian H. Mühlbach [Suisse] ; Alain C. Vaucher [Suisse] ; Markus Reiher [Suisse]Source :
- Journal of chemical theory and computation [ 1549-9626 ] ; 2016.
Abstract
The inherently high computational cost of iterative self-consistent field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to 30% as a consequence of a reduced number of SCF iterations.
DOI: 10.1021/acs.jctc.5b01156
PubMed: 26788887
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Mühlbach</name><affiliation wicri:level="1"><nlm:affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</nlm:affiliation><country xml:lang="fr">Suisse</country><wicri:regionArea>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich</wicri:regionArea><placeName><settlement type="city">Zurich</settlement><region nuts="3" type="region">Canton de Zurich</region></placeName></affiliation></author><author><name sortKey="Vaucher, Alain C" sort="Vaucher, Alain C" uniqKey="Vaucher A" first="Alain C" last="Vaucher">Alain C. Vaucher</name><affiliation wicri:level="1"><nlm:affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</nlm:affiliation><country xml:lang="fr">Suisse</country><wicri:regionArea>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich</wicri:regionArea><placeName><settlement type="city">Zurich</settlement><region nuts="3" type="region">Canton de Zurich</region></placeName></affiliation></author><author><name sortKey="Reiher, Markus" sort="Reiher, Markus" uniqKey="Reiher M" first="Markus" last="Reiher">Markus Reiher</name><affiliation wicri:level="1"><nlm:affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</nlm:affiliation><country xml:lang="fr">Suisse</country><wicri:regionArea>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich</wicri:regionArea><placeName><settlement type="city">Zurich</settlement><region nuts="3" type="region">Canton de Zurich</region></placeName></affiliation></author></analytic><series><title level="j">Journal of chemical theory and computation</title><idno type="eISSN">1549-9626</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">The inherently high computational cost of iterative self-consistent field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to 30% as a consequence of a reduced number of SCF iterations.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="In-Data-Review"><PMID Version="1">26788887</PMID><DateCreated><Year>2016</Year><Month>03</Month><Day>08</Day></DateCreated><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1549-9626</ISSN><JournalIssue CitedMedium="Internet"><Volume>12</Volume><Issue>3</Issue><PubDate><Year>2016</Year><Month>Mar</Month><Day>8</Day></PubDate></JournalIssue><Title>Journal of chemical theory and computation</Title><ISOAbbreviation>J Chem Theory Comput</ISOAbbreviation></Journal><ArticleTitle>Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies.</ArticleTitle><Pagination><MedlinePgn>1228-35</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/acs.jctc.5b01156</ELocationID><Abstract><AbstractText>The inherently high computational cost of iterative self-consistent field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF acceleration. They provide a guess for the initial density matrix of the SCF procedure generated by extrapolation techniques. SCF optimizations then converge in fewer iterations, which decreases the execution time of the SCF optimization procedure. To benchmark the proposed propagation schemes, we developed a test bed for performing quantum chemical calculations on sequences of molecular structures mimicking real-time quantum chemical explorations. Explorations of a set of six model reactions employing the semi-empirical methods PM6 and DFTB3 in this testing environment showed that the proposed propagation schemes achieved speedups of up to 30% as a consequence of a reduced number of SCF iterations.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Mühlbach</LastName><ForeName>Adrian H</ForeName><Initials>AH</Initials><AffiliationInfo><Affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Vaucher</LastName><ForeName>Alain C</ForeName><Initials>AC</Initials><AffiliationInfo><Affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Reiher</LastName><ForeName>Markus</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Laboratorium für Physikalische Chemie, ETH Zürich , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2016</Year><Month>02</Month><Day>03</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Theory Comput</MedlineTA><NlmUniqueID>101232704</NlmUniqueID><ISSNLinking>1549-9618</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="aheadofprint"><Year>2016</Year><Month>2</Month><Day>3</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>1</Month><Day>21</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>1</Month><Day>21</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>1</Month><Day>21</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1021/acs.jctc.5b01156</ArticleId><ArticleId IdType="pubmed">26788887</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Suisse</li></country><region><li>Canton de Zurich</li></region><settlement><li>Zurich</li></settlement></list><tree><country name="Suisse"><region name="Canton de Zurich"><name sortKey="Muhlbach, Adrian H" sort="Muhlbach, Adrian H" uniqKey="Muhlbach A" first="Adrian H" last="Mühlbach">Adrian H. Mühlbach</name></region><name sortKey="Reiher, Markus" sort="Reiher, Markus" uniqKey="Reiher M" first="Markus" last="Reiher">Markus Reiher</name><name sortKey="Vaucher, Alain C" sort="Vaucher, Alain C" uniqKey="Vaucher A" first="Alain C" last="Vaucher">Alain C. Vaucher</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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