First-Principles Determination of Electron-Ion Couplings in the Warm Dense Matter Regime.

Abstract

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 predictions. To this end, a Kubo relation for the electron-ion coupling parameter is introduced, which includes self-consistently the quantum, thermal, nonlinear, and strong coupling effects that coexist in materials at the confluence of solids and plasmas. Most importantly, like other Kubo relations widely used for calculating electronic conductivities, the expression can be evaluated using quantum molecular dynamics simulations. Results are presented and compared to experimental and theoretical predictions for representative materials of various electronic complexity, including aluminum, copper, iron, and nickel.