Related papers: Quantum bath augmented stochastic nonequilibrium a…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
A model for the thermodynamics of a quantum heat bath is introduced. Under the assumption that the bath molecules have finitely many degrees of freedom and are weakly interacting, we present a general derivation of the equation of state of…
We present a scattering approach for the study of the transport and thermodynamics of quantum systems strongly coupled to their thermal environment(s). This formalism recovers the standard non-equilibrium Green's function expressions for…
We study the nonequilibrium steady-state of a fully-coupled network of $N$ quantum harmonic oscillators, interacting with two thermal reservoirs. Given the long-range nature of the couplings, we consider two setups: one in which the number…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We construct a finite bath with variable temperature for quantum thermodynamic simulations in which heat flows between a system $\mathcal{S}$ and the bath environment $\mathcal{E}$ in time evolution of an initial $\mathcal{SE}$ pure state.…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
Conventional continuous quantum heat engines with incoherent heat transfer perform poorly as they exploit two-body interactions between the system and hot or cold baths, thus having limited capability to outperform their classical…
In this review the debated rapport between thermodynamics and quantum mechanics is addressed in the framework of the theory of periodically-driven/controlled quantum-thermodynamic machines. The basic model studied here is that of a…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study realtime nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures.…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
The performance characteristics of a heat rectifier and a heat pump are studied in a non Markovian framework. The device is constructed from a molecule connected to a hot and cold reservoir. The heat baths are modelled using the stochastic…
A generalized Langevin equation with quantum baths (QMD) for thermal transport is derived with the help of nonequilibrium Green's function (NEGF) formulation. The exact relationship of the quasi-classical approximation to NEGF is…
The Brownian motion of a quantum particle in a harmonic confining potential and coupled to a harmonic quantum thermal bath is exactly solvable. It is shown that at low enough temperatures the stationary state is non-Gibbsian due to an…
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
In this article we review aspects of charge and heat transport in interacting quantum dots and molecular junctions under stationary and time-dependent non-equilibrium conditions due to finite electrical and thermal bias. In particular, we…