Determination of complex absorbing potentials from the electron self-energy

Thomas M. Henderson, Giorgos Fagas, Eoin Hyde, James C. Greer

Research output: Journal PublicationArticlepeer-review

20 Citations (Scopus)

Abstract

The 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, nonlocal, 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.

Original languageEnglish
Article number244104
JournalJournal of Chemical Physics
Volume125
Issue number24
DOIs
Publication statusPublished - 2006
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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