Self-diffusion and viscosity for warm dense systems by orbital-free density functional theory

Evaluation of transport properties requires significantly longer molecular dynamics simulations than, for example, equation of state calculations. The standard approach at lower temperatures is to use Kohn-Sham (orbital dependent) density functional theory to find the quantum electron density at every molecular dynamics step. However, the Kohn-Sham approach becomes computationally prohibited at higher temperatures for equation of state, let alone for transport properties. Our recent orbital-free approach [Phys. Rev. Lett . 113, 155006 ] has shown excellent agreement with Kohn-Sham method at lower temperatures and extends to very high temperatures . Here we evaluate self-diffusion and viscosity from low to high temperatures and compare with Kohn-Sham methods where applicable as well as with recent approaches of kinetic theory.