This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

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

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Development of exponentially scaling methods has seen great progress in tackling larger
systems than previously thought possible. One such technique, full configuration interaction …

Highly correlated configuration interaction (CI) wavefunctions going beyond the simple
singles and doubles (CISD) model space can provide very reliable potential energy …

To the general public, metal oxides are surely synonymous with corrosion and therefore
considered mostly as undesirable materials. To chemists and to materials science …

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …

We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …

Despite significant work on resource estimation for quantum simulation of electronic
systems, the challenge of preparing states with sufficient ground state support has so far …

We investigate the performance of a class of compact and systematically improvable Jastrow–
Slater wave functions for the efficient and accurate computation of structural properties …