In equilibrium, the unifying framework of density-functional theory provides a variational scheme to determine both thermodynamics and correlation functions classical systems in presence an external potential field. Density-functional has found range application nowadays forms central pillar liquid state soft matter theory. Given many successes it is natural seek approach treat out equilibrium....

We review in the present article recent developments within the framework of ab initio manybody perturbation theory aiming at providing an accurate description of the electronic and excitonic properties of π-conjugated organic systems currently used in organic photovoltaic cells. In particular, techniques such as the GW and Bethe-Salpeter formalisms are being benchmarked for acenes, fullerenes,...

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 many-body self-energy within the GW approximation and the solution of the Bethe-Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic expe...

The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the im...