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Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
The electric conductance of a molecular junction is calculated by recasting the Keldysh formalism in Liouville space. Dyson equations for nonequilibrium many body Green's functions (NEGF) are derived directly in real (physical) time. The…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
Inelastic effects in the Coulomb blockade and Kondo regimes of electron transport through molecular junctions are considered within a simple nonequilibrium equation-of-motion (EOM) approach. The scheme is self-consistent, and can…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
In a nanoscale molecular junction at finite bias voltage,the intra-molecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a…
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different…
Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…