We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
@article{arxiv.2404.06415,
title = {Quasi-Particle Self-Consistent $GW$ for Molecules},
author = {F. Kaplan and M. E. Harding and C. Seiler and F. Weigend and F. Evers and M. J. van Setten},
journal= {arXiv preprint arXiv:2404.06415},
year = {2024}
}