We review recent advances in the capabilities of the open source ab initio Quantum Monte
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …

Molecular anions with polar neutral cores can support highly diffuse dipole-bound states
below their detachment thresholds due to the long-range charge–dipole interaction. Such …

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 efficient algorithms for using selected configuration interaction (sCI) trial wave
functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advances …

The search for two-dimensional (2D) magnetic materials has attracted a great deal of
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) can be reliably performed with a single-determinant trial wave function with …

The energy gap between the lowest-lying singlet and triplet states is an important quantity in
chemical photocatalysis, with relevant applications ranging from triplet fusion in optical …

Two-dimensional (2D) post-transition metal chalcogenides (PTMCs) have attracted attention
due to their suitable bandgaps and lower exciton binding energies, making them more …

We present a method for calculating first-order response properties in phaseless auxiliary
field quantum Monte Carlo by applying automatic differentiation (AD). Biases and statistical …

Benchmark datasets are crucial for developing and assessing methods for the treatment of
electron correlation. In the past several years, the Simons Collaboration on the many …