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Article: Linear-scaling localized-density-matrix method for the ground and excited states of one-dimensional molecular systems

TitleLinear-scaling localized-density-matrix method for the ground and excited states of one-dimensional molecular systems
Authors
Issue Date1999
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 1999, v. 300 n. 5-6, p. 540-544 How to Cite?
AbstractA linear-scaling localized-density-matrix (LDM) method is developed to evaluate the ground-state reduced single-electron density matrices of one-dimensional molecular systems. The new method may be combined with the existing linear-scaling LDM method for the excited states (Yokojima and Chen, Chem. Phys. Lett. 292 (1998) 379), and thus leads to a linear-scaling calculation method for the properties of both the ground and excited states. The combined method is applied to the polyacetylene oligomers and the linear-scaling of the total computational time is clearly demonstrated.
Persistent Identifierhttp://hdl.handle.net/10722/69598
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2010-09-06T06:15:08Z-
dc.date.available2010-09-06T06:15:08Z-
dc.date.issued1999en_HK
dc.identifier.citationChemical Physics Letters, 1999, v. 300 n. 5-6, p. 540-544en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69598-
dc.description.abstractA linear-scaling localized-density-matrix (LDM) method is developed to evaluate the ground-state reduced single-electron density matrices of one-dimensional molecular systems. The new method may be combined with the existing linear-scaling LDM method for the excited states (Yokojima and Chen, Chem. Phys. Lett. 292 (1998) 379), and thus leads to a linear-scaling calculation method for the properties of both the ground and excited states. The combined method is applied to the polyacetylene oligomers and the linear-scaling of the total computational time is clearly demonstrated.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleLinear-scaling localized-density-matrix method for the ground and excited states of one-dimensional molecular systemsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=300&spage=540&epage=544&date=1999&atitle=Linear-scaling+localized-density-matrix+method+for+the+ground+and+excited+states+of+one-dimensional+molecular+systemsen_HK
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, G=rp00671en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/S0009-2614(98)01444-4-
dc.identifier.scopuseid_2-s2.0-0000456528en_HK
dc.identifier.hkuros42658en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000456528&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume300en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage540en_HK
dc.identifier.epage544en_HK
dc.identifier.isiWOS:000078555700005-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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