Related papers: Quantum bath augmented stochastic nonequilibrium a…
Using a generalized Langevin equation of motion, quantum ballistic thermal transport is obtained from classical molecular dynamics. This is possible because the heat baths are represented by random noises obeying quantum Bose-Einstein…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
We investigate the mechanism of heat conduction in ordered and disordered harmonic onedimensional chains within the quantum mechanical Langevin method. In the case of the disordered chains we find indications for normal heat conduction…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
Understanding the thermodynamics of driven quantum systems strongly coupled to thermal baths is a central focus of quantum thermodynamics and mesoscopic physics. A variety of different methodological approaches exist in the literature, all…
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at least as challenging to construct as models for the quantum…
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…
Recent experiments at the nanoscales confirm that thermal rectifiers, the thermal equivalent of electrical diodes, can operate in the quantum regime. We present a thorough investigation of the effect of different particle exchange…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
Ultracold atoms offer a unique opportunity to study many-body physics in a clean and well-controlled environment. However, the isolated nature of quantum gases makes it difficult to study transport properties of the system, which are among…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
The quantum dynamics of a low-dimensional system in contact with a large but finite harmonic bath is theoretically investigated by coarse-graining the bath into a reduced set of effective energy states. In this model, the couplings between…
We discuss the problem of heat conduction in quantum spin chain models. To investigate this problem it is necessary to consider the finite open system connected to heat baths. We describe two different procedures to couple the system with…
Non-equilibrium quantum transport is crucial to technological advances ranging from nanoelectronics to thermal management. In essence, it deals with the coherent transfer of energy and (quasi-)particles through quantum channels between…
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…