Materials at high pressures and temperatures are of great interest for planetary science and
astrophysics, warm dense-matter physics and inertial confinement fusion research …

Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …

We review a suite of stochastic vector computational approaches for studying the electronic
structure of extended condensed matter systems. These techniques help reduce algorithmic …

We present a method for performing path integral molecular dynamics (PIMD) simulations
for fermions and address its sign problem. PIMD simulations are widely used for studying …

The low-density limit of the electrical conductivity σ (n, T) of hydrogen as the simplest ionic
plasma is presented as a function of the temperature T and mass density n in the form of a …

In this work, we extend the applicability of standard Kohn–Sham DFT (KS-DFT) to model
realistically sized molecule–metal interfaces where the metal slabs venture into the tens of …

Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) based on the
diagonalization (DG) method has an unfavorable scaling with respect to the electron number …

Finite-temperature Kohn-Sham density functional theory (KS-DFT) is a widely-used method
in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT …

This study overviews and extends a recently developed stochastic finite-temperature Kohn-
Sham density functional theory to study warm dense matter using Langevin dynamics …

We present a comprehensive study of transport coefficients including DC electrical
conductivity and related optical properties, electrical contribution to the thermal conductivity …