The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …

This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …

In recent years, the GW method has emerged as a reliable tool for computing core-level
binding energies. The contour deformation (CD) technique has been established as an …

Over the years, Hedin's GW self-energy has been proven to be a rather accurate and simple
approximation to evaluate electronic quasiparticle energies in solids and in molecules …

The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …

For the computational prediction of core electron binding energies in solids, two distinct
kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based …

We apply the renormalized singles with the correlation (RSc) Green function in the GW
approximation for accurate quasiparticle (QP) energies and orbitals. The RSc Green function …

X-ray photoemission spectroscopy (XPS) provides direct information on atomic composition
and stoichiometry by measuring core–electron binding energies. Moreover, from the shift of …

Continuum-or discrete-polarizable models for the study of optoelectronic processes in
embedded subsystems rely mostly on the restriction of the surrounding electronic dielectric …

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that
unveils subtle chemical environment differences via core–electron binding energy (CEBE) …