We present an algorithm to estimate the excited states of a quantum system by variational
Monte Carlo, which has no free parameters and requires no orthogonalization of the states …

Correlated electron materials display a rich variety of notable properties ranging from
unconventional superconductivity to metal-insulator transitions. These properties are of …

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 …

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 …

We present an ab initio study of electronically excited states of three-dimensional solids
using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and …

We develop a method for calculating the fundamental electronic gap of semiconductors and
insulators using grand canonical quantum Monte Carlo simulations. We discuss the origin of …

Sc 2 C (OH) 2 is a prototypical non-magnetic member of MXenes, a promising transition-
metal-based 2D material family, with a direct bandgap. We provide here a benchmark of its …

We present a variational Monte Carlo algorithm for estimating the lowest excited states of a
quantum system which is a natural generalization of the estimation of ground states. The …

Fluorographene (FG) is a promising graphene-derived material with a large bandgap.
Currently existing predictions of its fundamental gap (Δ f) and optical gap (Δ opt) significantly …

We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on
the accuracy and systematic biases that affect the electronic structure characteristics. The …