Related papers: Computation of the thermal conductivity using clas…
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…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The understanding of the underlying dynamical mechanisms which determine the macroscopic laws of heat conduction is a long standing task of non-equilibrium statistical mechanics. A better understanding of the mechanism of heat conduction…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
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.…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
In this study, the transport properties, such as diffusivity, viscosity, and thermal conductivity, of 4He at the gaseous phase are computed for state points in the temperature range of 10 K to 150 K and pressure range of 0.10 MPa (1 atm) to…
The transport coefficients of the Anderson model are calculated by extending Wilson's NRG method to finite temperature Green's functions. Accurate results for the frequency and temperature dependence of the single--particle spectral…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
A method is described for cooling conductive channels to below ambient temperature. The thermodynamic induction principle dictates that the electrically biased channel will cool if the electrical conductance decreases with temperature. The…
The Mori's projection method, known as memory function method is an important theoretical formalism to study various transport coefficients. In the present work, we calculate the dynamical thermal conductivity in the case of metals using…
Heat transport in spin-boson systems near the thermal equilibrium is systematically investigated. An asymptotically exact expression for the thermal conductance in a low-temperature regime wherein transport is described via a co-tunneling…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
A simple and popular Bridgman's model predicts a linear correlation between the thermal conductivity coefficient and the sound velocity of dense liquids. A proportionality coefficient proposed originally is fixed and independent of the…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…