$GW$ density matrix to estimate self-consistent $GW$ total energy in solids
Abstract
The approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent total energies in solids has been a challenging objective that is not accomplished yet. However, it was shown recently that the linearized density matrix permits a reliable prediction of the self-consistent total energy for molecules [F. Bruneval et. al. J. Chem. Theory Comput. 17, 2126 (2021)] for which self-consistent energies are available. Here we implement, test, and benchmark the linearized density matrix for several solids. We focus on the total energy, lattice constant, and bulk modulus obtained from the density matrix and compare our findings to more traditional results obtained within the random phase approximation (RPA). We conclude on the improved stability of the total energy obtained from the linearized density matrix with respect to the mean-field starting point. We bring compelling clues that the RPA and the density matrix total energies are certainly close to the self-consistent total energy in solids if we use hybrid functionals with enriched exchange as a starting point.
Keywords
Cite
@article{arxiv.2304.13296,
title = {$GW$ density matrix to estimate self-consistent $GW$ total energy in solids},
author = {Adam Hassan Denawi and Fabien Bruneval and Marc Torrent and Mauricio Rodríguez-Mayorga},
journal= {arXiv preprint arXiv:2304.13296},
year = {2023}
}
Comments
16 pages, 8 figures