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Article: Linear-scaling computation of ground state with time-domain localized-density-matrix method

TitleLinear-scaling computation of ground state with time-domain localized-density-matrix method
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. 302 n. 5-6, p. 495-498 How to Cite?
AbstractRecently developed time-domain localized-density-matrix (LDM) method for calculating the electronic excited-state properties has been applied to calculate the electronic ground state. The computational time remains to scale linearly with the system size. To test the method, we use it to determine the ground states of polyacetylene oligomers containing up to 20000 carbon atoms. The Pariser-Parr-Pople (PPP) Hamiltonian is employed for the π electrons of the systems. Comparison to the conventional diagonalization shows the high efficiency as well as accuracy of the time-domain LDM method.
Persistent Identifierhttp://hdl.handle.net/10722/70310
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.authorZhou, Den_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2010-09-06T06:21:40Z-
dc.date.available2010-09-06T06:21:40Z-
dc.date.issued1999en_HK
dc.identifier.citationChemical Physics Letters, 1999, v. 302 n. 5-6, p. 495-498en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70310-
dc.description.abstractRecently developed time-domain localized-density-matrix (LDM) method for calculating the electronic excited-state properties has been applied to calculate the electronic ground state. The computational time remains to scale linearly with the system size. To test the method, we use it to determine the ground states of polyacetylene oligomers containing up to 20000 carbon atoms. The Pariser-Parr-Pople (PPP) Hamiltonian is employed for the π electrons of the systems. Comparison to the conventional diagonalization shows the high efficiency as well as accuracy of the time-domain LDM method.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 computation of ground state with time-domain localized-density-matrix methoden_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=302&spage=495&epage=498&date=1999&atitle=Linear-scaling+computation+of+ground+state+with+time-domain+localized-density-matrix+methoden_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(99)00167-0-
dc.identifier.scopuseid_2-s2.0-0001313792en_HK
dc.identifier.hkuros42655en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0001313792&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume302en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage495en_HK
dc.identifier.epage498en_HK
dc.identifier.isiWOS:000079367600019-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridZhou, D=7403394756en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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