相关论文: A unified framework for heat and mass transport at…

Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is constructed using an ensemble of Ehrenfest trajectories, and…

We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution. The implemented framework is based on a non-equilibrium statistical thermo-chemo-mechanical formulation of atomic systems where…

We introduce the first simple mechanical system that shows fully realistic transport behavior while still being exactly solvable at the level of equilibrium statistical mechanics. The system under consideration is a Lorentz gas with fixed…

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…

The simulation of quantum transport in a realistic, many-particle system is a nontrivial problem with no quantitatively satisfactory solution. While real-time propagation has the potential to overcome the shortcomings of conventional…

Close to equilibrium, the exchange of particles and heat between macroscopic systems at different temperatures and different chemical potentials is known to be governed by a matrix of transport coefficients which is positive and symmetric.…

Transport coefficients are obtained by incorporating a gauge principle into thermo field dynamics of inhomogeneous systems. In contrast to previous derivations, neither imaginary time arguments nor perturbation theory in powers of a…

We build an exact framework to evaluate heat, energy, and particle transport between Gaussian reservoirs mediated by a quadratic quantum system. By combining full counting statistics with newly developed non-Markovian master equation…

We present a generalized multinodal model for simulating particle and energy transport in toroidal plasma configurations, developed to support burning plasma analysis and reactor-scale modeling. Unlike fixed-node models, this formulation…

Ballistic transport, realized when the system size is smaller than the mean free path of energy carriers, is traditionally regarded as the ultimate limit for energy transfer. Here, we predict a superballistic radiative heat transport regime…

Energy transfer in small nanosized systems can be very different from that in their macroscopic counterparts due to reduced dimensionality, interaction with surfaces, disorder, and large fluctuations. Those ingredients may induce…

We propose a model with a quantized degree of freedom to study the heat transport in quasi-one dimensional system. Our simulations reveal three distinct temperature regimes. In particular, the intermediate regime is characterized by heat…

A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…

We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…

We study numerically the finite temperature and frequency mobility of a particle coupled by a local interaction to a system of spinless fermions in one dimension. We find that when the model is integrable (particle mass equal to the mass of…

A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…

Self-heating in next-generation, high-power-density field-effect transistor limits performance and complicates fabrication. Here, we introduce NEP-FET, a machine-learned framework for device-scale heat transport simulations of field-effect…

We develop a dynamical theory of heat transfer between two nano systems. In particular, we consider the resonant heat transfer between two nanoparticles due to the coupling of localized surface modes having a finite spectral width. We model…

We present basic equations of nonequilibrium thermo field dynamics of dense quantum systems. A formulation of nonequilibrium thermo field dynamics has been performed using the nonequilibrium statistical operator method by D.N.Zubarev.…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…