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, non-linear 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.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

Cited by in corpus (6)

• First principles simulations of dense hydrogen
• Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
• A Kinetic Model for Electron-Ion Transport in Warm Dense Matter
• Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics
• Pausing ultrafast melting by timed multiple femtosecond-laser pulses
• On the conservation of the angular momentum in ultrafast spin dynamics