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Article: Linear scaling calculation of excited-state properties of polyacetylene

TitleLinear scaling calculation of excited-state properties of polyacetylene
Authors
KeywordsPhysics
Issue Date1999
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 1999, v. 59 n. 11, p. 7259-7262 How to Cite?
AbstractA new method based on the equation of motion (EOM) for the reduced single-electron-density matrix is developed to calculate the excited-state properties of very large electronic systems. When the distance between two local Orbitals is larger than a critical length, the corresponding off-diagonal density-matrix element is negligible and may be set to zero. This reduces the dimension of the EOM and the number of required matrix elements. The computational cost scales thus linearly with the system size. As an illustration, the new method is implemented to evaluate the absorption spectra of polyacetylene oligomers containing 30-500 carbon atoms. The resulting spectra agree well with those of the full calculation, and more importantly, the linear scaling of the computational time versus the size is clearly demonstrated. ©1999 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/42626
ISSN
2001 Impact Factor: 3.07
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorYokojima, Sen_HK
dc.contributor.authorChen, Gen_HK
dc.date.accessioned2007-03-23T04:28:15Z-
dc.date.available2007-03-23T04:28:15Z-
dc.date.issued1999en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 1999, v. 59 n. 11, p. 7259-7262en_HK
dc.identifier.issn0163-1829en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42626-
dc.description.abstractA new method based on the equation of motion (EOM) for the reduced single-electron-density matrix is developed to calculate the excited-state properties of very large electronic systems. When the distance between two local Orbitals is larger than a critical length, the corresponding off-diagonal density-matrix element is negligible and may be set to zero. This reduces the dimension of the EOM and the number of required matrix elements. The computational cost scales thus linearly with the system size. As an illustration, the new method is implemented to evaluate the absorption spectra of polyacetylene oligomers containing 30-500 carbon atoms. The resulting spectra agree well with those of the full calculation, and more importantly, the linear scaling of the computational time versus the size is clearly demonstrated. ©1999 The American Physical Society.en_HK
dc.format.extent97233 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.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsPhysical Review B (Condensed Matter and Materials Physics). Copyright © American Physical Society.en_HK
dc.subjectPhysicsen_HK
dc.titleLinear scaling calculation of excited-state properties of polyacetyleneen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1098-0121&volume=59&issue=11&spage=7259&epage=7262&date=1999&atitle=Linear+scaling+calculation+of+excited-state+properties+of+polyacetyleneen_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.doi10.1103/PhysRevB.59.7259en_HK
dc.identifier.scopuseid_2-s2.0-0000482595en_HK
dc.identifier.hkuros39982-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000482595&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume59en_HK
dc.identifier.issue11en_HK
dc.identifier.spage7259en_HK
dc.identifier.epage7262en_HK
dc.identifier.isiWOS:000079507700002-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridYokojima, S=6701511038en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK

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