Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …

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

Sensitive dependence of the electronic structure on the number of layers in few-layer
phosphorene raises a question about the true nature of the interlayer interaction in so-called …

We describe an extension of our graphics processing unit (GPU) electronic structure
program TeraChem to include atom-centered Gaussian basis sets with d angular …

Concentrating on zero temperature quantum Monte Carlo calculations of electronic systems,
we give a general description of the theory of finite size extrapolations of energies to the …

Hybrid parallel programming with the message passing interface (MPI) for internode
communication in conjunction with a shared-memory programming model to manage …

Titanium dioxide, TiO 2, has multiple applications in catalysis, energy conversion and
memristive devices because of its electronic structure. Most of these applications utilize the …

The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of
electronic correlation. Recently, it has been shown that the choice of the density functional …

The coupled cluster (CC) ansatz is generally recognized as providing one of the best wave
function-based descriptions of electronic correlation in small-and medium-sized molecules …

We apply diffusion quantum Monte Carlo to a broad set of solids, benchmarking the method
by comparing bulk structural properties (equilibrium volume and bulk modulus) to …