English

Simple eigenvalue-self-consistent $\bar{\Delta}GW_{0}$

Chemical Physics 2018-11-14 v2 Mesoscale and Nanoscale Physics Atomic and Molecular Clusters Computational Physics

Abstract

We derive a general form of eigenvalue self-consistency for GW0GW_{0} in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label ΔˉGW0\bar{\Delta}GW_{0}. The method costs the same as a one-shot G0W0G_{0}W_{0} when the latter gives the full frequency-domain (or time-domain) matrix element of the self-energy. The accuracy of ΔˉGW0\bar{\Delta}GW_{0} increases with system size, as demonstrated here by comparison to other GWGW self-consistency results and to CCSD(T) predictions. When combined with the large-scale stochastic G0W0G_{0}W_{0} formulation ΔˉGW0\bar{\Delta}GW_{0} 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.

Keywords

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

R2 v1 2026-06-22T17:44:15.814Z