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Article: Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems

TitleLinear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
Authors
KeywordsPhysics
Issue Date2007
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2007, v. 76 n. 4, p. 045114 How to Cite?
AbstractA time-dependent density-functional tight-binding method in real time domain is developed to calculate the absorption spectra of very large systems. The time-dependent first-order response of the density matrix due to an external perturbation is solved using Chebyshev method with high efficiency and accuracy. Linear scaling of CPU time and memory usage with the system size is achieved by exploring the sparsity of the involving matrices as well as by introduction of a cutoff for the first-order density matrix. The compressed sparse row scheme is used to store the matrices, and SPARSEKIT is employed for sparse matrix multiplication. The absorption spectra of three-dimensional water clusters (H2 O)216, (H2 O)432, (H2 O)648, and (H2 O)864 are calculated using the present approach. The error due to the cutoff of density matrix is negligible. It is shown from these calculations that the presented method is very efficient and capable of calculating the absorption spectra for very large three-dimensional systems. © 2007 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/57315
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWang, Fen_HK
dc.contributor.authorYam, CYen_HK
dc.contributor.authorChen, Gen_HK
dc.contributor.authorWang, Xen_HK
dc.contributor.authorFan, Ken_HK
dc.contributor.authorNiehaus, TAen_HK
dc.contributor.authorFrauenheim, Ten_HK
dc.date.accessioned2010-04-12T01:32:54Z-
dc.date.available2010-04-12T01:32:54Z-
dc.date.issued2007en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2007, v. 76 n. 4, p. 045114en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/57315-
dc.description.abstractA time-dependent density-functional tight-binding method in real time domain is developed to calculate the absorption spectra of very large systems. The time-dependent first-order response of the density matrix due to an external perturbation is solved using Chebyshev method with high efficiency and accuracy. Linear scaling of CPU time and memory usage with the system size is achieved by exploring the sparsity of the involving matrices as well as by introduction of a cutoff for the first-order density matrix. The compressed sparse row scheme is used to store the matrices, and SPARSEKIT is employed for sparse matrix multiplication. The absorption spectra of three-dimensional water clusters (H2 O)216, (H2 O)432, (H2 O)648, and (H2 O)864 are calculated using the present approach. The error due to the cutoff of density matrix is negligible. It is shown from these calculations that the presented method is very efficient and capable of calculating the absorption spectra for very large three-dimensional systems. © 2007 The American Physical Society.en_HK
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 tight-binding method for absorption spectra of large systemsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1098-0121&volume=76&issue=4&spage=045114&epage=1 &date=2007&atitle=Linear+scaling+time-dependent+density-functional+tight-binding+method+for+absorption+spectra+of+large+systemsen_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.76.045114en_HK
dc.identifier.scopuseid_2-s2.0-35548981813en_HK
dc.identifier.hkuros136711-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-35548981813&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume76en_HK
dc.identifier.issue4en_HK
dc.identifier.spage045114-
dc.identifier.epage045114-
dc.identifier.isiWOS:000248540000022-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridWang, F=35278563400en_HK
dc.identifier.scopusauthoridYam, CY=7004032400en_HK
dc.identifier.scopusauthoridChen, G=35253368600en_HK
dc.identifier.scopusauthoridWang, X=10341267000en_HK
dc.identifier.scopusauthoridFan, K=7202978313en_HK
dc.identifier.scopusauthoridNiehaus, TA=6603072985en_HK
dc.identifier.scopusauthoridFrauenheim, T=7005494448en_HK
dc.identifier.citeulike6286053-

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