File Download
  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability

TitleTime-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability
Authors
KeywordsPhysics chemistry
Physical chemistry
Issue Date2007
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2007, v. 126 n. 24, p. 244102 How to Cite?
AbstractTime-dependent density-functional theory/localized density matrix method (TDDFT/LDM) was developed to calculate the excited state energy, absorption spectrum and dynamic polarizability. In the present work we generalize it to calculate the dynamic hyperpolarizabilities in both time and frequency domains. We show that in the frequency domain the 2n+1 rule can be derived readily and the dynamic hyperpolarizabilities are thus calculated efficiently. Although the time-domain TDDFT/LDM is time consuming, its implementation is straightforward because the evaluation of the derivatives of exchange-correlation potential with respect to electron density is avoided. Moreover, the time-domain method can be used to simulate higher order response which is very difficult to be calculated with the frequency-domain method. © 2007 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/57316
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Fen_HK
dc.contributor.authorYam, CYen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2010-04-12T01:32:55Z-
dc.date.available2010-04-12T01:32:55Z-
dc.date.issued2007en_HK
dc.identifier.citationJournal Of Chemical Physics, 2007, v. 126 n. 24, p. 244102en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/57316-
dc.description.abstractTime-dependent density-functional theory/localized density matrix method (TDDFT/LDM) was developed to calculate the excited state energy, absorption spectrum and dynamic polarizability. In the present work we generalize it to calculate the dynamic hyperpolarizabilities in both time and frequency domains. We show that in the frequency domain the 2n+1 rule can be derived readily and the dynamic hyperpolarizabilities are thus calculated efficiently. Although the time-domain TDDFT/LDM is time consuming, its implementation is straightforward because the evaluation of the derivatives of exchange-correlation potential with respect to electron density is avoided. Moreover, the time-domain method can be used to simulate higher order response which is very difficult to be calculated with the frequency-domain method. © 2007 American Institute of Physics.en_HK
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysics chemistryen_HK
dc.subjectPhysical chemistryen_HK
dc.titleTime-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizabilityen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=126&issue=24&spage=244102&epage=1 &date=2007&atitle=Time-dependent+density-functional+theory/localized+density+matrix+method+for+dynamic+hyperpolarizabilityen_HK
dc.identifier.emailYam, CY:yamcy@graduate.hku.hken_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityYam, CY=rp01399en_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.2746034en_HK
dc.identifier.pmid17614532en_HK
dc.identifier.scopuseid_2-s2.0-34547367510en_HK
dc.identifier.hkuros136710-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34547367510&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume126en_HK
dc.identifier.issue24en_HK
dc.identifier.spage244102-
dc.identifier.epage244102-
dc.identifier.isiWOS:000247625800008-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, F=35278563400en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats