Simple eigenvalue-self-consistent $\bar{\Delta}GW_{0}$
Abstract
We derive a general form of eigenvalue self-consistency for in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label . The method costs the same as a one-shot when the latter gives the full frequency-domain (or time-domain) matrix element of the self-energy. The accuracy of increases with system size, as demonstrated here by comparison to other self-consistency results and to CCSD(T) predictions. When combined with the large-scale stochastic formulation is applicable to very large systems, as exemplified by periodic supercells of semiconductors and insulators with 2048 valence electrons. For molecules the error of our eventual partially self-consistent approach starts at about 0.2eV for small molecules and decreases to 0.05eV for large ones, while for the periodic solids studied here the mean-absolute-error is only 0.03eV.
Cite
@article{arxiv.1701.02023,
title = {Simple eigenvalue-self-consistent $\bar{\Delta}GW_{0}$},
author = {Vojtěch Vlček and Roi Baer and Eran Rabani and Daniel Neuhauser},
journal= {arXiv preprint arXiv:1701.02023},
year = {2018}
}
Comments
7 pages, 3 figures, 2 tables