Numerically exact, time-dependent study of correlated electron transport in model molecular junctions

Abstract

The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work, we consider models which include both electron-electron and electronic-vibrational interaction. The results show the influence of the interactions on the transient and the stationary electrical current. The underlying physical mechanisms are analyzed in conjunction with the nonequilibrium electronic population of the molecular bridge.

arXiv admin note: substantial text overlap with arXiv:1103.4945

References in corpus (21)

• Dependence of Single Molecule Junction Conductance on Molecular Conformation
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Multilayer multi-configuration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine
• The multi-configurational time-dependent Hartree method for bosons: Many-body dynamics of bosonic systems
• Real-time path integral approach to nonequilibrium many-body quantum system
• Diagrammatic Monte Carlo simulation of non-equilibrium systems
• On steady-state currents through nano-devices: a scattering-states numerical renormalization group approach to open quantum systems
• Iterative real-time path integral approach to nonequilibrium quantum transport
• Tunneling through molecules and quantum dots: master-equation approaches
• Kinetic Equations for Transport Through Single-Molecule Transistors
• Real-time simulations of nonequilibrium transport in the single-impurity Anderson model
• Resonant Electron Transport in Single-Molecule Junctions: Vibrational Excitation, Rectification, Negative Differential Resistance and Local Cooling
• Resonant electron heating and molecular phonon cooling in single C${}_{60}$ junctions
• Tunneling through nanosystems: Combining broadening with many-particle states
• Transport in molecular states language: Generalized quantum master equation approach
• Many-body theory of electronic transport in single-molecule heterojunctions
• Vibrational effects in laser driven molecular wires
• Bistability signatures in nonequilibrium charge transport through molecular quantum dots
• Phonon runaway in nanotube quantum dots
• Quantum transport in a resonant tunnel junction coupled to a nanomechanical oscillator
• Fast polaron switching in degenerate molecular quantum dots

Cited by in corpus (30)

• Decoherence and lead induced inter-dot coupling in nonequilibrium electron transport through interacting quantum dots: A hierarchical quantum master equation approach
• Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state
• Transport through an Anderson impurity: Current ringing, non-linear magnetization and a direct comparison of continuous-time quantum Monte Carlo and hierarchical quantum master equations
• Inchworm Monte Carlo for exact non-adiabatic dynamics II. Benchmarks and comparison with established methods
• Green's function methods for single molecule junctions
• Note: On the memory kernel and the reduced system propagator
• The formation of nonequilibrium steady states in interacting double quantum dots: When coherences dominate the charge distribution
• Efficient low temperature simulations for fermionic reservoirs with the hierarchical equations of motion method: Application to the Anderson impurity model
• Voltage quench dynamics of a Kondo system
• Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures
• The Driven Liouville von Neumann Equation in Lindblad Form
• Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory
• A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature
• Path Integral Molecular Dynamics for Exact Quantum Statistics of Multi-Electronic-State Systems
• Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: application within the framework of the MCTDH method
• Optimal Tree Tensor Network Operators for Tensor Network Simulations: Applications to Open Quantum Systems
• Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green's Functions
• Nonequilibrium Green's function theory for nonadiabatic effects in quantum electron transport
• The multi-configurational time-dependent Hartree approach in optimized second quantization: imaginary time propagation and particle number conservation
• 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
• Switching the Conductance of a Molecular Junction using a Proton Transfer Reaction
• Effective Modeling of Open Quantum Systems by Low-rank Discretization of Structured Environments
• Hierarchical equations of motion approach to transport through an Anderson impurity coupled to interacting Luttinger liquid leads
• On the Accuracy of the Noninteracting Electron Approximation for Vibrationally Coupled Electron Transport
• Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
• The Anderson impurity model out of equilibrium: Assessing the accuracy of simulation techniques with an exact current-occupation relation
• Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition
• Charge nonconservation of molecular devices in the presence of a nonlocal potential
• A Thermofield-based Multilayer Multiconfigurational Time-Dependent Hartree Approach to Non-Adiabatic Quantum Dynamics at Finite Temperature