Related papers: Testing thermal conductivity models with equilibri…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
We present a systematic framework for shortening and automating molecular dynamics equilibration through improved position initialization methods and uncertainty quantification analysis, using the Yukawa one-component plasma as an exemplar…
A field theory is presented for particles which interact via Coulomb and hard-core potentials. We apply the method to the one-component plasma (OCP) with hard cores, consisting of identical particles of fixed charge and diameter in a…
We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
Heat conduction in weakly collisional, magnetised plasma is challenging to model accurately due to multifaceted physics governing heat-carrying electrons, including microinstabilities that scatter electrons and modify heat transport.…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
We compute the electrical conductivity of the strongly interacting medium in the presence of strong magnetic background fields, $eB=4,9~GeV^2$, and for different values of the temperature, both in the confined and in the deconfined…
A simple, practical model for computing the equilibrium thermodynamics and structure of jellium by classical strong coupling methods is proposed. An effective pair potential and coupling constant are introduced, incorporating the ideal gas,…
The thermal resistance associated with the interface between a solid and a liquid is analyzed from an atomistic point of view. Partial evaluation of the associated Green-Kubo integral elucidates the various factors governing heat transport…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
Here is presented the calculation of the dynamic electrical conductivity of fully ionized, strongly coupled plasmas as a function of the external electric field frequency $\omega$. The calculations are based on the the formula for the…
The energy dissipation and heat flows associated with the particle current in a system with a molecular junction are considered. In this connection, we determine the effective temperature of the molecular oscillator that is compatible with…
The method of moments is used to calculate the dynamic conductivity of strongly coupled fully ionized hydrogen plasmas. The electron density $n_{e}$ and temperature $T$ vary in the domains $ 10^{21} < n_{e} < 10^{24} {\rm cm}^{-3}$, $10^{4}…
We have shown that there exists low-frequency growing modes driven by a global temperature gradient in electron and ion plasmas, by linear perturbation analysis within the frame work of plasma Kinetic theory. The driving force of the…
Methods for modelling the electrical conductivity of dense plasmas and liquid metals, based upon the well-known Ziman formula, are reviewed from a general perspective, and some earlier inconsistencies relating to its application to finite…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…