Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

The GW method and the Bethe–Salpeter equation (BSE) have exhibited excellent
performance in computing charged and neutral electronic excitations in materials of various …

This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→
LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 …

Recent experimental and theoretical studies have shown several new organic molecules
that violate Hund's rule and have the first singlet excited state lower in energy than the first …

Excited states of donor–acceptor dimers are studied using many-body Green's functions
theory within the GW approximation and the Bethe–Salpeter equation. For a series of …

Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body
Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By …

First-principle many-body Green's function theory (MBGFT) has been successfully used to
describe electronic excitations in many materials, from bulk crystals to nanoparticles. Here …

Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter
Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the …

Two novel triazine-based compounds with efficient hole-blocking ability were designed and
synthesized, which promoted the performance of electroluminescent devices, especially for …