Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport
arXiv:1710.00195 · doi:10.1063/1.5007071
Abstract
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow and fast timescales in the equations of motion for the Green's functions by means of the Wigner representation. Time derivatives with respect to central time serves as a small parameter in the perturbative expansion enabling the computation of nonadiabatic corrections to molecular Green's functions. Consequently, we produce series of analytic expressions for non-adiabatic electronic Green's functions (up to the second order in the central time derivatives); which depend not solely on instantaneous molecular geometry but likewise on nuclear velocities and accelerations. Extended formula for electric current is derived which accounts for the non-adiabatic corrections. This theory is concisely illustrated by the calculations on a model molecular junction.
References in corpus (32)
- Franck-Condon blockade and giant Fano factors in transport through single molecules
- Phonon effects in molecular transistors: Quantum and classical treatment
- Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
- Real-time path integral approach to nonequilibrium many-body quantum system
- Resonant inelastic tunneling in molecular junctions
- Resonant Electron Transport in Single-Molecule Junctions: Vibrational Excitation, Rectification, Negative Differential Resistance and Local Cooling
- Hierarchical Quantum Master Equation Approach to Electronic-Vibrational Coupling in Nonequilibrium Transport through Nanosystems
- Current-induced forces in mesoscopic systems: a scattering matrix approach
- Theory of Vibrationally Inelastic Electron Transport through Molecular Bridges
- Multiple steady-states in nonequilibrium quantum systems with electron-phonon interactions
- Phonon-mediated negative differential conductance in molecular quantum dots
- Full counting statistics of vibrationally-assisted electronic conduction: transport and fluctuations of the thermoelectric efficiency
- Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state
- Cooling mechanisms in molecular conduction junctions
- Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions
- Multimode vibrational effects in single molecule conductance: A nonequilibrium Green's function approach
- Vibrational Instabilities in Resonant Electron Transport through Single-Molecule Junctions
- Numerically exact, time-dependent study of correlated electron transport in model molecular junctions
- Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents
- Kramers problem for nonequilibrium current-induced chemical reactions
- Current Noise in Single-Molecule Junctions Induced by Electronic-Vibrational Coupling
- Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
- Nonequilibrium resonant spectroscopy of molecular vibrons
- Mode-selective vibrational excitation induced by nonequilibrium transport processes in single-molecule junctions
- Vibration-induced inelastic effects in the electron transport through multisite molecular bridges
- Waiting time distribution for electron transport in a molecular junction with electron-vibration interaction
- Nuclear dynamics at molecule-metal interfaces: A pseudoparticle perspective
- Vibrational inelastic scattering effects in molecular electronics
- Superoperator coupled cluster method for nonequilibrium density matrix
- Nonequilibrium configuration interaction method for transport in correlated quantum systems
- Non-renewal statistics for electron transport in a molecular junction with electron-vibration interaction
- On the Accuracy of the Noninteracting Electron Approximation for Vibrationally Coupled Electron Transport
Cited by in corpus (10)
- Advances and challenges in single-molecule electron transport
- Topological phase diagram of a three-terminal Josephson junction: From the conventional to the Majorana regime
- Current-induced atomic motion, structural instabilities, and negative temperatures on molecule-electrode interfaces in electronic junctions
- Berry curvature tomography and realization of topological Haldane model in driven three-terminal Josephson junctions
- First-passage time theory of activated rate chemical processes in electronic molecular junctions
- Timescale separation solution of Kadanoff-Baym equations for quantum transport in time-dependent fields
- Non-Adiabatic Effects of Nuclear Motion in Quantum Transport of Electrons: A Self-Consistent Keldysh-Langevin Study
- Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport: inclusion of electron-electron interactions
- Nonadiabatic corrections to electric current in molecular junction due to nuclear motion at the molecule-electrode interfaces
- Mind the Gap: From Resolving Theoretical Foundations of Chiral(ity)-Induced Spin Selectivity to Pioneering Implementations in Quantum Sensing