We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …

We summarize the molgw code that implements density-functional theory and many-body
perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the …

The first electrical-transport measurements of monatomic carbon chains are reported in this
study. The chains were obtained by unraveling carbon atoms from graphene ribbons while …

Many-body perturbation theory in the GW approximation is a useful method for describing
electronic properties associated with charged excitations. A hierarchy of GW methods exists …

One-dimensional wires constitute a fundamental building block in nanoscale electronics.
However, truly one-dimensional metallic wires do not exist due to Peierls distortion …

Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state
approach, we explain current–voltage (IV) measurements of four pyridine-Au and amine-Au …

We develop an open-source python workflow package, py GWBSE to perform automated
first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a …

We numerically isolate the limits of validity of the Landauer approximation to describe
charge transport along molecular junctions in condensed phase environments. To do so, we …

Using density functional theory and many-body perturbation theory within a GW
approximation, we calculate the electronic structure of a metal-molecule interface consisting …

Hybrid functionals often exhibit a marked improvement over semi-local functionals in the
description of the electronic structure of organic materials. Because short-range hybrid …