We discuss strategies for thermalization of the ground-state meta-generalized gradient
approximation (meta-GGA) exchange-correlation (XC) functionals. A simple but accurate …

The effective potential Φ of a classical ion in a weakly correlated quantum plasma in
thermodynamic equilibrium at finite temperature is well described by the random phase …

Realizing the potential for predictive density functional calculations of matter under extreme
conditions depends crucially upon having an exchange-correlation (XC) free-energy …

The extended first-principles molecular dynamics (Extended FPMD) model introduced by
Zhang et al.[2], based on an analytical single plane wave description of electronic orbitals for …

Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant
promise for simulating warm dense matter due to its favorable scaling with both system size …

A framework for orbital-free Laplacian-level meta-generalized-gradient approximation (meta-
GGA) for the noninteracting free-energy-density functionals based upon analysis of the …

Renewed interest in the homogeneous electron gas (HEG) has been stimulated by recent
accurate simulations of it over a wide range of densities and temperatures. Those data …

In this work, we introduce the concept of a tunable noninteracting free-energy density
functional and present two examples realized:(i) via a simple one-parameter convex …

The determination of the ionization of a system in the hot dense regime is a long standing
issue. Recent studies have shown inconsistencies between standard predictions using …

FE Harris has been a significant partner in our work on orbital-free density functional
approximations for use in ab initio molecular dynamics. Here we mention briefly the …