P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Fractionalization is a phenomenon in which strong interactions in a quantum system drive
the emergence of excitations with quantum numbers that are absent in the building blocks …

The chemical versatility of carbon imparts manifold properties to organic compounds, where
magnetism remains one of the most desirable but elusive. Polycyclic aromatic hydrocarbons …

Electronic transport properties of single-molecule junctions have been widely measured by
several techniques, including mechanically controllable break junctions, electromigration …

Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …

Acenes, consisting of linearly fused benzene rings, are an important fundamental class of
organic compounds with various applications. Hexacene is the largest acene that was …

We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …

Nanographenes with zigzag edges are predicted to manifest non-trivial π-magnetism
resulting from the interplay of concurrent electronic effects, such as hybridization of localized …