Related papers: Thermal Conductivity Calculation using Homogeneous…
Electron heat conduction is one of the ways that energy transports in laser heating of fusible target material. The aim of Inertial Confinement Fusion (ICF) is to show that the thermal conductivity is strongly dependent on temperature and…
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression can be used to estimate the heat…
In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and…
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accuracy but orders-of-magnitude faster, illustrated by ACM…
Motivated by applications to 3D printing, this paper presents two algorithms for calculating an ensemble of solutions to heat conduction problems. The ensemble average is the most likely temperature distribution and its variance gives an…
We investigate directed thermal heat flux across 1D homogenous nonlinear lattices when no net thermal bias is present on average. A nonlinear lattice of Fermi-Pasta-Ulam-type or Lennard-Jones-type system is connected at both ends to thermal…
The real-time dynamics of finite-temperature gauge theories can be approximated, to leading-order accuracy in the coupling constants, by a classical field theory with the hard thermal loop Lagrangian. I show how this approach can be used in…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
We study non-equilibrium quantum transport of spin, heat, and charge in diffusive heterostructures including both superconductors and materials with spin-dependent fields, such as textured ferromagnets and spin-orbit coupled materials.…
The $S=1/2$ hyperkagome-lattice Heisenberg antiferromagnet allows to study the interplay of geometrical frustration and quantum as well as thermal fluctuations in three dimensions. We use 16 terms of a high-temperature series expansion…
We propose a new method to compute nonlinear transport coefficients in holography, such as nonlinear DC conductivity and nonlinear friction coefficient. The conventional method can be applied only to the models whose action in the gravity…
Heat conduction in three-dimensional nonlinear lattices is investigated using a particle dynamics simulation. The system is a simple three-dimensional extension of the Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) nonlinear lattices, in which the…
Path integral Monte Carlo (PIMC) simulations are used to calculate the momentum distribution of the homogeneous electron gas at finite temperature. This is done by calculating the off-diagonal elements of the real-space density matrix,…
Viscosity calculation from equilibrium molecular dynamics (MD) simulations relies on the traditional Green-Kubo (GK) framework, which integrates the stress autocorrelation function (SACF) over time. While the formalism is exact in the…
We use reverse non-equilibrium molecular dynamics (RNEMD) simulations to determine the thermal conductivity in $\alpha$-RDX in the <100>, <010>, and <001> crystallographic directions. Simulations are carried out with the Smith-Bharadwaj…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…