File Download
  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Time-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix

TitleTime-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrix
Authors
Issue Date2012
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal of Chemical Physics, 2012, v. 137 n. 4, article no.044113, p. 044113-1-044113-10 How to Cite?
AbstractBasing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Pade spectrum decomposition. This Lorentzian-Pade decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Pade decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.
Persistent Identifierhttp://hdl.handle.net/10722/184475
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorXie, Hen_US
dc.contributor.authorJiang, Fen_US
dc.contributor.authorTian, Hen_US
dc.contributor.authorZheng, Xen_US
dc.contributor.authorKwok, YHen_US
dc.contributor.authorChen, Sen_US
dc.contributor.authorYam, CYen_US
dc.contributor.authorYan, YJen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2013-07-15T09:49:07Z-
dc.date.available2013-07-15T09:49:07Z-
dc.date.issued2012en_US
dc.identifier.citationJournal of Chemical Physics, 2012, v. 137 n. 4, article no.044113, p. 044113-1-044113-10en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10722/184475-
dc.description.abstractBasing on our hierarchical equations of motion for time-dependent quantum transport [X. Zheng, G. H. Chen, Y. Mo, S. K. Koo, H. Tian, C. Y. Yam, and Y. J. Yan, J. Chem. Phys. 133, 114101 (2010)], we develop an efficient and accurate numerical algorithm to solve the Liouville-von-Neumann equation. We solve the real-time evolution of the reduced single-electron density matrix at the tight-binding level. Calculations are carried out to simulate the transient current through a linear chain of atoms, with each represented by a single orbital. The self-energy matrix is expanded in terms of multiple Lorentzian functions, and the Fermi distribution function is evaluated via the Pade spectrum decomposition. This Lorentzian-Pade decomposition scheme is employed to simulate the transient current. With sufficient Lorentzian functions used to fit the self-energy matrices, we show that the lead spectral function and the dynamics response can be treated accurately. Compared to the conventional master equation approaches, our method is much more efficient as the computational time scales cubically with the system size and linearly with the simulation time. As a result, the simulations of the transient currents through systems containing up to one hundred of atoms have been carried out. As density functional theory is also an effective one-particle theory, the Lorentzian-Pade decomposition scheme developed here can be generalized for first-principles simulation of realistic systems.-
dc.languageengen_US
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp-
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.-
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 Journal of Chemical Physics, 2012, v. 137 n. 4, artilce no.044113, p. 044113-1-044113-10 and may be found at http://jcp.aip.org/resource/1/jcpsa6/v137/i4/p044113_s1-
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.titleTime-dependent quantum transport: An efficient method based on Liouville-von-Neumann equation for single-electron density matrixen_US
dc.typeArticleen_US
dc.identifier.emailXie, H: xiehang@hku.hken_US
dc.identifier.emailTian, H: htlzsc@hku.hken_US
dc.identifier.emailYam, CY: yamcy1@hku.hken_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityYam, CY=rp01399en_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1063/1.4737864-
dc.identifier.pmid22852603-
dc.identifier.hkuros215229en_US
dc.identifier.volume137en_US
dc.identifier.issue4-
dc.identifier.spage044113-1en_US
dc.identifier.epage044113-10en_US
dc.identifier.isiWOS:000307611500014-
dc.publisher.placeUnited States-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats