We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …

The intrinsic weak and highly nonlocal dielectric screening of two-dimensional materials is
well-known to lead to high sensitivity of their optoelectronic properties to environment. Less …

We present band structure and optical absorption spectra obtained from density functional
theory (DFT) and linear response time-dependent DFT (TDDFT) calculations using a …

Charged dopants in 2D transition metal dichalcogenides (TMDs) have been associated with
the formation of hydrogenic bound states, defect-bound trions, and gate-controlled …

We present an approach for GW calculations of quasiparticle energies with quasiquadratic
scaling by approximating high-energy contributions to the Green's function in its Lehmann …

First-principles calculations for electrochemistry require accurate treatment of both electronic
structure and solvation. The perturbative GW approximation starting from density functional …

We present BEAST DB, an open-source database comprised of ab initio electrochemical
data computed using grand-canonical density functional theory in implicit solvent at …

Ab initio many-body perturbation theory within the GW approximation is a Green's function
formalism widely used in the calculation of quasiparticle excitation energies of solids. In …

Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE)
absorption spectra for materials with spin-orbit coupling have commonly been done by …