相关论文: Reconciling perturbative approaches in phonon assi…

We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…

Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…

The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…

We present a theoretical study of time-dependent transport via a quantum shuttle within the non-equilibrium Green's function technique. An arbitrary voltage is applied to the tunnel junction and electrons in the leads are considered to be…

We theoretically study the electrical transport properties of a single level quantum dot connected to two normal conducting leads, which is coupled to the lattice vibrations. We determine the current through the quantum dot in two different…

With this work we investigate the stationary nonequilibrium density matrix of current carrying nonequilibrium steady states of in-between quantum systems that are connected to reservoirs. We describe the analytical procedure to obtain the…

Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…

Many molecular junctions display stochastic telegraphic switching between two distinct current values, which is therefore an important source of fluctuations in nanoscale quantum transport. We investigate electronic fluctuations arising via…

The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…

We present a comprehensive theoretical treatment of the effect of electron-phonon interactions in molecular transistors, including both quantal and classical limits and we study both equilibrated and out of equilibrium phonons. We present…

We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…

We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…

Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…

In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…

In this work, we have investigated conduction through an artificial molecule comprising two coupled quantum dots. The question addressed is the role of inter-dot coupling on electronic transport. We find that the current through the…

We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…

The generalized Kadanoff-Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green's functions. For finite systems the limitation of…