Determination of complex absorbing potentials from the electron self-energy

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dc.creatorHenderson, Thomas M.
dc.creatorFagas, Giorgos
dc.creatorHyde, Eoin
dc.creatorGreer, James C.
dc.date2006-11-23
dc.date.accessioned2026-07-07T07:45:13Z
dc.date.available2026-07-07T07:45:13Z
dc.descriptionThe electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled exactly by using the (energy-dependent) self-energy, or approximately by using a complex potential. We discuss the relation between the two approaches and give a prescription for using the self-energy to construct an energy-independent, non-local, complex potential. We apply our scheme to studying single-electron transmission in an atomic chain, obtaining excellent agreement with the exact result. Our approach allows us to treat electron-reservoir couplings independent of single electron energies, allowing for the definition of a one-body operator suitable for inclusion into correlated electron transport calculations.
dc.description11 pages, 8 figures; to be published in the J. Chem. Phys
dc.identifierhttps://arxiv.org/abs/cond-mat/0611618
dc.identifierhttp://arxiv.org/abs/cond-mat/0611618
dc.identifierJ. Chem. Phys. 125, 244104 (2006)
dc.identifierdoi:10.1063/1.2406070
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/123462
dc.subjectOther Condensed Matter
dc.subjectMaterials Science
dc.titleDetermination of complex absorbing potentials from the electron self-energy
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