GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …

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 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 …

Accurate determination of the electronic properties of correlated oxides remains a significant
challenge for computational theory. Traditional Hubbard-corrected density functional theory …

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 …

Phosphorene, a single layer of black phosphorus, is a direct band gap two-dimensional
semiconductor with promising charge and spin transport properties. The electronic band …

We report diffusion quantum Monte Carlo (DMC) and many-body GW calculations of the
electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the …

Black phosphorus (BP), a 2D semiconducting material of interest in electronics and
photonics, exhibits physical properties characterized by strong anisotropy and band gap …

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 …

In this article, the authors present a technique using variational Monte Carlo to solve for
excited states of electronic systems. This technique is based on enforcing orthogonality to …