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Henderson TM, Fagas G, Hyde E, et al. Determination of complex absorbing potentials from the electron self-energy. J Chem Phys. 2006;125(24):244104doi: 10.1063/1.2406070.
Henderson, T. M., Fagas, G., Hyde, E., & Greer, J. C. (2006). Determination of complex absorbing potentials from the electron self-energy. The Journal of chemical physics, 125(24), 244104. https://doi.org/10.1063/1.2406070
Henderson, Thomas M, et al. "Determination of complex absorbing potentials from the electron self-energy." The Journal of chemical physics vol. 125,24 (2006): 244104. doi: https://doi.org/10.1063/1.2406070
Henderson TM, Fagas G, Hyde E, Greer JC. Determination of complex absorbing potentials from the electron self-energy. J Chem Phys. 2006 Dec 28;125(24):244104. doi: 10.1063/1.2406070. PMID: 17199337.
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J Chem Phys. 2006 Dec 28;125(24):244104. doi: 10.1063/1.2406070.

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

The Journal of chemical physics

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

Affiliations

  1. Tyndall National Institute, Lee Maltings, Prospect Row, Cork, Ireland.

PMID: 17199337 DOI: 10.1063/1.2406070

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.

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