Related papers: Accurate thermal conductivities from optimally sho…
We establish existence of global-in-time weak solutions to the one dimensional, compressible Navier-Stokes system for a viscous and heat conducting ideal polytropic gas (pressure $p=K\theta/\tau$, internal energy $e=c_v \theta$), when the…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
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…
We present a time-linear scaling method to simulate open and correlated quantum systems out of equilibrium. The method inherits from many-body perturbation theory the possibility to choose selectively the most relevant scattering processes…
In this paper we introduce a method to estimate a pressure dependent thermal conductivity coefficient arising in a heat diffusion model with applications in food technology. To address the known smoothing effect of the direct problem, we…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We developed a novel contactless frequency-domain approach to study thermal transport, which is particularly convenient when thermally anisotropic materials are considered. The method is based on a similar line-shaped heater geometry as…
We give a quantitative analysis of the dynamical properties of fermionic cold atomic gases in normal phase, such as the shear viscosity, heat conductivity, and viscous relaxation times, using the novel microscopic expressions derived by the…
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…
The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions.…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
Transport properties are central to characterizing quantum matter, yet their extraction typically requires external forcing and time-resolved measurements. In this work, we propose a scheme to access transport coefficients directly from…
We display an interesting sum rule for the dynamical thermal conductivity for many standard models of condensed matter in terms of the expectation of a thermal operator. We present the thermal operator for several model systems of current…
In both research and textbook literature one often finds two ``different'' Kubo formulas for the zero-temperature conductance of a non-interacting Fermi system. They contain a trace of the product of velocity operators and single-particle…
Past molecular dynamics studies of thermal transport have predominantly used Stillinger-Weber potentials. As materials continuously shrink, their properties increasingly depend on defect and surface effects. Unfortunately, Stillinger-Weber…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…