相关论文: Nonequilibrium Green's function method for thermal…

While heating of a current carrying Ohmic conductors is an obvious consequence of the diffusive nature of the conduction in such systems, current induced cooling has been recently reported in some molecular conduction junctions. In this…

In a theoretical study of gas adsorption on carbon nanotubes (CNT) nonequilibrium processes of ionization, polarization, surface diffusion and desorption of atoms are considered self-consistently. The approach is based on Zubarev's method…

Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…

Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…

We employ the functional renormalization group to study the effects of phonon-assisted tunneling on the nonequilibrium steady-state transport through a single level molecular quantum dot coupled to electronic leads. Within the framework of…

A closed set of coupled equations of motion for the description of time-dependent electron transport is derived. It provides the time evolution of energy-resolved quantities constructed from non-equilibrium Green functions. By means of an…

We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…

Heat transport in spin-boson systems near the thermal equilibrium is systematically investigated. An asymptotically exact expression for the thermal conductance in a low-temperature regime wherein transport is described via a co-tunneling…

We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…

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…

Thermal transport is less appreciated in probing quantum materials in comparison to electrical transport. This article aims to show the pivotal role that thermal transport may play in understanding quantum materials: the longitudinal…

We set up a general microscopic theory for the transfer of energy, momentum, and angular momentum mediated by photons. Using the nonequilibrium Green's function method, we propose a unified Meir-Wingreen formalism for the energy emitted,…

We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…

We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…

In this more pedagogical study we want to elucidate on stochastic aspects inherent to the (non-)equilibrium real time Green's function description (or `closed time path Green's function' -- CTPGF) of transport equations, the so called…

The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…

We illustrate how to calculate the finite-temperature linear-response conductance of quantum impurity models from the Matsubara Green function. A continued fraction expansion of the Fermi distribution is employed which was recently…

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 non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…

We use the fundamental nonequilibrium steady-state fluctuation symmetry and derive a condition on the validity of the thermodynamic uncertainty relation (TUR) in thermal transport problems, classical or quantum alike. We test this condition…