Related papers: Revisit Many-body Interaction Heat Current and The…
Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of…
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.…
Quantum many-body systems serve as a suitable working medium for realizing quantum thermal machines (QTMs) by offering distinct advantages such as cooperative many-body effects, and performance boost at the quantum critical points. However,…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
Technological and scientific advances have given rise to an era in which coherent quantum-mechanical phenomena can be probed and experimentally-realised over unprecedented timescales in condensed matter physics. In turn, scientific interest…
Thermodynamics of quantum systems out-of-equilibrium is very important for the progress of quantum technologies, however, the effects of many body interactions and their interplay with temperature, different drives and dynamical regimes is…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
With the advent of digital and analog quantum simulation experiments, it is now possible to experimentally simulate dynamics of quantum many-body lattice systems and make site-resolved measurements. These experiments make it pertinent to…
In this study we have derived an exact framework for the calculation of the heat flux and its spectral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials. This work addresses several lacks and limitations of…
Multiphase flows frequently occur in many important engineering and scientific applications, but modeling of such flows is a rather challenging task due to complex interfacial dynamics between different phases, let alone if the flow is…
To probe both the Hydrodynamic Non-Equilibrium (HNE) and Thermodynamic Non-Equilibrium (TNE) in the combustion process, a two-dimensional Multiple-Relaxation-Time (MRT) version of Lattice Boltzmann Kinetic Model(LBKM) for combustion…
In this paper, a multiple-relaxation-time (MRT) lattice Boltzmann (LB) model is proposed for convection heat transfer in porous media under local thermal non-equilibrium (LTNE) condition. The model is constructed within the framework of the…
We present an algebraic, nondiagrammatic derivation of finite-temperature second-order many-body perturbation theory [FT-MBPT(2)], using techniques and concepts accessible to theoretical chemical physicists. We give explicit expressions not…
The race towards performance increase and computing power has led to chips with heterogeneous and complex designs, integrating an ever-growing number of cores on the same monolithic chip or chiplet silicon die. Higher integration density,…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…
Body force modelling in lattice Boltzmann method (LBM) has been extensively studied in the incompressible limit but rarely discussed for thermal compressible flows. Here we present a systematic approach of incorporating body force in LBM…
Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for com- plex fluid, is widely employed in non-equilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…