Determination of complex absorbing potentials from the electron self-energy

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, 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.

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

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• Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
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Cited by in corpus (6)

• First-principles investigation of transient current of molecular devices by using complex absorbing potential
• Complex absorbing potential based Lorentzian fitting scheme and time dependent quantum transport
• Relaxation-limited electronic currents in extended reservoir simulations
• A real-space method for highly parallelizable electronic transport calculations
• Quantum Particle Motion in Absorbing Harmonic Trap
• A State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions