One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable, or unstable, when interacting with its surroundings. The combined law of …

Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

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 …

The use of supervised machine learning to develop fast and accurate interatomic potential
models is transforming molecular and materials research by greatly accelerating atomic …

Over the past several decades, computational approaches to studying strongly-interacting
systems have become increasingly varied and sophisticated. This book provides a …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

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

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale
properties from first principles in physics, chemistry and materials science. Continuing …

Deep neural networks have been very successful as highly accurate wave function Ansätze
for variational Monte Carlo calculations of molecular ground states. We present an extension …