Related papers: Electronic transport coefficients from ab initio s…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…
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…
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.…
We study the thermophysical properties of dense helium plasmas by using quantum molecular dynamics and orbital-free molecular dynamics simulations, where densities are considered from 400 to 800 g/cm$^{3}$ and temperatures up to 800 eV.…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
The controversy with respect to the role of electron-electron collisions in the dynamic conductivity of dense plasmas is resolved. In particular, the dc conductivity is analyzed in the low-density, non-degenerate limit where the Spitzer…
A study of the transport coefficients of a system of elastic hard disks, based on the use of Helfand-Einstein expressions is reported. The self-diffusion, the viscosity, and the heat conductivity are examined with averaging techniques…
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 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…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over…
Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion. We demonstrate how to calculate the electrical conductivity…
On the basis of the linear response transport theory, the general expressions for the thermoelectric transport coefficients, such as thermoelectric power (S), Nernst coefficient (\nu), and thermal conductivity (\kappa), are derived by using…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…