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Article: Localized-density-matrix method and nonlinear optical response

TitleLocalized-density-matrix method and nonlinear optical response
Authors
KeywordsPhysics chemistry
Physical chemistry
Issue Date2000
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2000, v. 113 n. 4, p. 1403-1408 How to Cite?
AbstractThe linear-scaling localized-density-matrix (LDM) method was generalized to calculate the nonlinear optical response of very large systems. The computational time was shown to scale linearly with the system size for polyacetylene oligomers containing up to 3200 carbon atoms. The second hyperpolarizabilities of polyacetylene oligomers were accurately determined. Further, the values of off-resonant polarizabilities were found depending on the optical gap and N while small variation of geometry showed minimal effect.
Persistent Identifierhttp://hdl.handle.net/10722/42031
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLiang, Wen_HK
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2007-01-08T02:27:23Z-
dc.date.available2007-01-08T02:27:23Z-
dc.date.issued2000en_HK
dc.identifier.citationJournal Of Chemical Physics, 2000, v. 113 n. 4, p. 1403-1408en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42031-
dc.description.abstractThe linear-scaling localized-density-matrix (LDM) method was generalized to calculate the nonlinear optical response of very large systems. The computational time was shown to scale linearly with the system size for polyacetylene oligomers containing up to 3200 carbon atoms. The second hyperpolarizabilities of polyacetylene oligomers were accurately determined. Further, the values of off-resonant polarizabilities were found depending on the optical gap and N while small variation of geometry showed minimal effect.en_HK
dc.format.extent90884 bytes-
dc.format.extent5009 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypetext/plain-
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.titleLocalized-density-matrix method and nonlinear optical responseen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=113&issue=4&spage=1403&epage=1408&date=2000&atitle=Localized-density-matrix+method+and+nonlinear+optical+responseen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.481930en_HK
dc.identifier.scopuseid_2-s2.0-0034228623en_HK
dc.identifier.hkuros50334-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0034228623&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume113en_HK
dc.identifier.issue4en_HK
dc.identifier.spage1403en_HK
dc.identifier.epage1408en_HK
dc.identifier.isiWOS:000088144000010-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridLiang, W=7402026799en_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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