Determination of complex absorbing potentials from the electron self-energy

Details Determination of complex absorbing potentials from the electron self-energy Determination of complex absorbing potentials from the electron self-energy

2006-11-23

arxiv.org/abs/cond-mat/0611618v1

J. Chem. Phys. 125, 244104 (2006)

Physics

Condensed Matter

Other Condensed Matter

11 pages, 8 figures; to be published in the J. Chem. Phys

Scientific paper

10.1063/1.2406070

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, 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.

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