On simulation of local fluxes in molecular junctions

Abstract

We present a pedagogical review of current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to choice of basis and electronic structure method. We note that discussing local current conservation in junctions one has to account for source term caused by open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

arXiv comment10 pages, 6 figures

References in corpus (10)

• Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips
• Vibrational and electronic heating in nanoscale junctions
• Theory of non-equilibrium thermoelectric effects in nanoscale junctions
• Ab initio analysis of electron-phonon coupling in molecular devices
• Circular Currents in Molecular Wires
• Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins
• Uniqueness of conserved currents in quantum mechanics
• Local-field effects in current transport through molecular electronic devices: Current density profiles and local non-equilibrium electron distributions
• Optical spectroscopy of molecular junctions: Nonequilibrium Green's functions perspective
• Controlling local currents in molecular junctions

Cited by in corpus (10)

• Green's function methods for single molecule junctions
• Generalized input-output method: A new route to quantum transport junctions
• Current vortices in aromatic carbon molecules
• Local-noise spectroscopy for non-equilibrium systems
• Current Correlations in a Quantum Dot Ring: A Role of Quantum Interference
• Aharonov-Bohm electrodynamics in material media: a scalar e.m. field cannot cause dissipation in a medium
• Are current discontinuities in molecular devices experimentally observable?
• Charge nonconservation of molecular devices in the presence of a nonlocal potential
• Generalized local charge conservation in many-body quantum mechanics
• Do we need an alternative to local gauge coupling to electromagnetic fields?