Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems
dc.contributor.author | Prociuk, Alexander H. | en_US |
dc.contributor.author | Van Kuiken, Ben | en_US |
dc.contributor.author | Dunietz, Barry D. | en_US |
dc.date.accessioned | 2011-11-15T16:10:29Z | |
dc.date.available | 2011-11-15T16:10:29Z | |
dc.date.issued | 2006-11-28 | en_US |
dc.identifier.citation | Prociuk, Alexander; Van Kuiken, Ben; Dunietz, Barry D. (2006). "Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems." The Journal of Chemical Physics 125(20): 204717-204717-7. <http://hdl.handle.net/2027.42/87873> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/87873 | |
dc.description.abstract | Electronic transmission through a metal-molecule-metal system is calculated by employing a Green’s function formalism in the scattering based scheme. Self-energy models representing the bulk and the potential bias are used to describe electron transport through the molecular system. Different self-energies can be defined by varying the partition between device and bulk regions of the metal-molecule-metal model system. In addition, the self-energies are calculated with different representations of the bulk through its Green’s function. In this work, the dependence of the calculated transmission on varying the self-energy subspaces is benchmarked. The calculated transmission is monitored with respect to the different choices defining the self-energy model. In this report, we focus on one-dimensional model systems with electronic structures calculated at the density functional level of theory. | en_US |
dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Benchmarking the performance of density functional theory based Green’s function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.identifier.pmid | 17144733 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/87873/2/204717_1.pdf | |
dc.identifier.doi | 10.1063/1.2397676 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
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