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

Understanding many processes, eg, fusion experiments, planetary interiors, and dwarf stars,
depends strongly on microscopic physics modeling of warm dense matter and hot dense …

Warm dense matter (WDM) describes an intermediate phase, between condensed matter
and classical plasmas, found in natural and man-made systems. In a laboratory setting …

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 …

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

Wannier functions have become a powerful tool in the electronic structure calculations of
extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing …

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground-
state properties of extended materials. The computational complexity of describing the Kohn …

We develop a formalism for calculating forces on the nuclei within the linear-scaling
stochastic density functional theory (sDFT) in a nonorthogonal atom-centered basis set …

Linear scaling density functional theory (DFT) approaches to the electronic structure of
materials are often based on the tendency of electrons to localize in large atomic and …