Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is
a long-standing challenge for density functional theory. The recent Wannier-localized …

The accurate description of electronic properties and optical absorption spectra is a long-
standing challenge for density functional theory. Recently, the introduction of screened …

The ionization potential of molecular chains is well-known to be a tunable nanoscale
property that exhibits clear quantum confinement effects. State-of-the-art methods can …

Metal-halide perovskites are a structurally, chemically, and electronically diverse class of
semiconductors with applications ranging from photovoltaics to radiation detectors and …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

Using both time-dependent density functional theory (TDDFT) and the “single-shot” GW plus
Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical …

The vertex function (Γ) within the Green's function formalism encapsulates information about
all higher-order electron–electron interaction beyond those mediated by density fluctuations …

Halide double perovskites are a chemically diverse and growing class of compound
semiconductors that are promising for optoelectronic applications. However, the prediction …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

Cation disorder is an established feature of heterovalent ternary nitrides, a promising class
of semiconductor materials. A recently synthesized wurtzite-family ternary nitride, ZnTiN2 …