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Article: Linear-scaling time-dependent density-functional theory

TitleLinear-scaling time-dependent density-functional theory
Authors
KeywordsPhysics
Issue Date2003
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2003, v. 68 n. 15, p. 1531051-1531054 How to Cite?
AbstractA linear-scaling time-dependent density-functional theory is developed to evaluate the optical response of large molecular systems. The two-electron Coulomb integrals are evaluated with the fast multipole method, and the calculation of exchange-correlation quadratures utilizes the locality of exchange-correlation functional within the adiabatic local density approximation and the integral prescreening technique. Instead of many-body wave function, the equation of motion is solved for the reduced single-electron density matrix in the time domain. Based on its "nearsightedness", the reduced density matrix cutoffs are employed to ensure that the computational time scales linearly with the system size. As an illustration, the resulting time-dependent density-functional theory is used to calculate the absorption spectra of linear alkanes, and the linear scaling of computational time versus the system size is clearly demonstrated.
Persistent Identifierhttp://hdl.handle.net/10722/42638
ISSN
2001 Impact Factor: 3.07
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYam, CYen_HK
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2007-03-23T04:28:31Z-
dc.date.available2007-03-23T04:28:31Z-
dc.date.issued2003en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2003, v. 68 n. 15, p. 1531051-1531054en_HK
dc.identifier.issn0163-1829en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42638-
dc.description.abstractA linear-scaling time-dependent density-functional theory is developed to evaluate the optical response of large molecular systems. The two-electron Coulomb integrals are evaluated with the fast multipole method, and the calculation of exchange-correlation quadratures utilizes the locality of exchange-correlation functional within the adiabatic local density approximation and the integral prescreening technique. Instead of many-body wave function, the equation of motion is solved for the reduced single-electron density matrix in the time domain. Based on its "nearsightedness", the reduced density matrix cutoffs are employed to ensure that the computational time scales linearly with the system size. As an illustration, the resulting time-dependent density-functional theory is used to calculate the absorption spectra of linear alkanes, and the linear scaling of computational time versus the system size is clearly demonstrated.en_HK
dc.format.extent53160 bytes-
dc.format.extent26112 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.en_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysicsen_HK
dc.titleLinear-scaling time-dependent density-functional theoryen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1098-0121&volume=68&issue=15&spage=153105:1&epage=4&date=2003&atitle=Linear-scaling+time-dependent+density-functional+theoryen_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.doi10.1103/PhysRevB.68.153105en_HK
dc.identifier.scopuseid_2-s2.0-0345447182en_HK
dc.identifier.hkuros94493-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0345447182&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume68en_HK
dc.identifier.issue15en_HK
dc.identifier.spage1531051en_HK
dc.identifier.epage1531054en_HK
dc.identifier.isiWOS:000186422600005-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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