We present the science and technology roadmap for graphene, related two-dimensional
crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

We describe the new field of the mathematical analysis of deep learning. This field emerged
around a list of research questions that were not answered within the classical framework 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 …

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 …

The properties of all materials arise largely from the quantum mechanics of their constituent
electrons under the influence of the electric field of the nuclei. The solution of the underlying …

We introduce a message-passing neural-network (NN)-based wave function Ansatz to
simulate extended, strongly interacting fermions in continuous space. Symmetry constraints …

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 …

Neural networks have been applied to tackle many-body electron correlations for small
molecules and physical models in recent years. Here we propose an architecture that …