Designing materials with advanced functionalities is the main focus of contemporary solid-
state physics and chemistry. Research efforts worldwide are funneled into a few high-end …

Motivated by the current high interest in the field of warm dense matter research, in this
article we review the uniform electron gas (UEG) at finite temperature and over a broad …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …

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 design a neural network Ansatz for variationally finding the ground-state wave function
of the homogeneous electron gas, a fundamental model in the physics of extended systems …

We present an overview of the variational and diffusion quantum Monte Carlo methods as
implemented in the casino program. We particularly focus on developments made in the last …

The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

Transition metal dichalcogenide superlattices provide an exciting new platform for exploring
and understanding a variety of phases of matter. The moiré continuum Hamiltonian, of two …