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Article: An efficient solution of Liouville-von Neumann equation that is applicable to zero and finite temperatures

TitleAn efficient solution of Liouville-von Neumann equation that is applicable to zero and finite temperatures
Authors
Issue Date2012
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
The Journal Of Chemical Physics, 2012, v. 137, p. 204114 How to Cite?
AbstractApplication of quantum dissipation theory to electronic dynamics has been limited to model systems with few energy levels, and its numerical solutions are mostly restricted to high temperatures. A highly accurate and efficient numerical algorithm, which is based on the Chebyshev spectral method, is developed to integrate a single-particle Liouville-von Neumann equation, and the two longstanding limitations of quantum dissipation theory are resolved in the context of quantum transport. Its computational time scales to O(N3) with N being the number of orbitals involved, which leads to a reality for the quantum mechanical simulation of real open systems containing hundreds or thousands of atomic orbitals. More importantly, the algorithm spans both finite and zero temperatures. Numerical calculations are carried out to simulate the transient current through a metallic wire containing up to 1000 orbitals. © 2012 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/181652
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorTian, Hen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2013-03-19T03:52:02Z-
dc.date.available2013-03-19T03:52:02Z-
dc.date.issued2012en_US
dc.identifier.citationThe Journal Of Chemical Physics, 2012, v. 137, p. 204114en_US
dc.identifier.urihttp://hdl.handle.net/10722/181652-
dc.description.abstractApplication of quantum dissipation theory to electronic dynamics has been limited to model systems with few energy levels, and its numerical solutions are mostly restricted to high temperatures. A highly accurate and efficient numerical algorithm, which is based on the Chebyshev spectral method, is developed to integrate a single-particle Liouville-von Neumann equation, and the two longstanding limitations of quantum dissipation theory are resolved in the context of quantum transport. Its computational time scales to O(N3) with N being the number of orbitals involved, which leads to a reality for the quantum mechanical simulation of real open systems containing hundreds or thousands of atomic orbitals. More importantly, the algorithm spans both finite and zero temperatures. Numerical calculations are carried out to simulate the transient current through a metallic wire containing up to 1000 orbitals. © 2012 American Institute of Physics.-
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_US
dc.relation.ispartofThe Journal Of Chemical Physicsen_US
dc.rightsThe Journal Of Chemical Physics. Copyright © American Institute of Physics.en_US
dc.rightsCopyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in (The Journal Of Chemical Physics, 2012, v. 137, article no. 204114) and may be found at (http://jcp.aip.org/resource/1/jcpsa6/v137/i20/p204114_s1).en_US
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleAn efficient solution of Liouville-von Neumann equation that is applicable to zero and finite temperaturesen_US
dc.typeArticleen_US
dc.identifier.emailTian, H: htlzsc@hku.hken_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.4767460-
dc.identifier.pmid23205988-
dc.identifier.hkuros213485en_US
dc.identifier.volume137en_US
dc.identifier.spage204114en_US
dc.identifier.epage204114en_US
dc.identifier.isiWOS:000312252100017-

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