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 present a discussion of recent progress in excited‐state‐specific quantum chemistry and
quantum Monte Carlo alongside a demonstration of how a combination of methods from …

Accurate and predictive computations of the quantum-mechanical behavior of many
interacting electrons in realistic atomic environments are critical for the theoretical design of …

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 …

We present a new method for the optimization of large configuration interaction (CI)
expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to …

Solving the electronic Schrodinger equation for strongly correlated ground states is a long-
standing challenge. We present quantum algorithms for the variational optimization of wave …

Neural network wavefunctions optimized using the variational Monte Carlo method have
been shown to produce highly accurate results for the electronic structure of atoms and …

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow
methods and selective configuration interaction, to create multi-Slater Jastrow wave function …

We present a method for finding individual excited states' energy stationary points in
complete active space self-consistent field theory that is compatible with standard …

We extend our hybrid linear-method/accelerated-descent variational Monte Carlo
optimization approach to excited states and investigate its efficacy in double excitations. In …