Related papers: Quantum bath augmented stochastic nonequilibrium a…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
This paper presents a novel theoretical model to simulate the Unruh temperature by relating it to the critical temperature of multiple Bose-Einstein thermal baths. These thermal baths are conceptualized as snapshots of a Bose-Firework…
We investigate systematically the impacts of heat bath used in molecular dynamics simulations on heat conduction in nanostructures exemplified by Silicon Nanowires (SiNWs) and Silicon/Germanium nano junction. It is found that multiple…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
Modeling of thermal transport in practical nanostructures requires making trade-offs between the size of the system and the completeness of the model. We study quantum heat transfer in a self-consistent thermal bath setup consisting of two…
Atomistic spin dynamics (ASD) is a standard tool to model the magnetization dynamics of a variety of materials. The fundamental dynamical model underlying ASD is entirely classical. In this paper, we present two approaches to effectively…
Many physical and chemical processes in the condensed phase environment exhibit non-Markovian quantum dynamics. As such simulations are challenging on classical computers, we developed a variational quantum algorithm that is capable of…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
This work aims to understand how quantum mechanics affects heat transport at low temperatures. In the classical setting, by considering a simple paradigmatic model, our simulations reveal the emergence of Negative Differential Thermal…
We present a semi-analytical approach for studying quantum thermal energy transport beyond the weak system-bath coupling regime. Our treatment, which results in a renormalized, effective Hamiltonian model is based on the reaction coordinate…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
Temperature determines the relative probability of observing a physical system in an energy state when that system is energetically in equilibrium with its environment. In this paper, we present a theory for engineering the temperature of a…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
The study of quantum thermodynamics is key to the development of quantum thermal machines. In contrast to most of the previous proposals based on discrete strokes, here we consider a working substance that is permanently coupled to two or…
In d-dimensional lattices of coupled quantum harmonic oscillators, we analyze the heat current caused by two thermal baths of different temperature, which are coupled to opposite ends of the lattice, with focus on the validity of Fourier's…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Quantum-Induced Stochastic Dynamics arises from the coupling between a classical system and a quantum environment. Unlike standard thermal reservoirs, this environment acts as a dynamic bath, capable of simultaneously exchanging heat and…
We present a methodology to simulate the quantum thermodynamics of thermal machines which are built from an interacting working medium in contact with fermionic reservoirs at fixed temperature and chemical potential. Our method works at…