The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the molecules of the GW100 test set. The obtained energies of the highest-occupied molecular orbitals are validated against CCSD(T) data and the G0W0 approach of many-body perturbation theory. The accuracy of LDA-1/2 and G0W0 is found to be the same, where the latter is computationally much more involved. To get insight into the benefits and limitations of the LDA-1/2 method, we analyze the impact of each assumption made in deriving the methodology.
@article{arxiv.1805.09705,
title = {The LDA-1/2 method applied to atoms and molecules},
author = {Ronaldo Rodrigues Pela and Andris Gulans and Claudia Draxl},
journal= {arXiv preprint arXiv:1805.09705},
year = {2018}
}