English

Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials

Strongly Correlated Electrons 2026-04-29 v1 Chemical Physics

Abstract

In this work, we benchmark tensor hypercontraction (THC)-accelerated fully self-consistent GWGW (scGWGW) and vertex-corrected self-consistent GWGW (scGWΓGW\Gamma) methods for predicting molecular first ionization potentials (IPs). The vertex function, Γ\Gamma, is inserted into the self-energy in a fully self-consistent manner, and representative scGWGW and scGWΓGW\Gamma variants are assessed across the G0W0Γ29G_0W_0\Gamma29 and GW100GW100 data sets. We find that the THC decomposition introduces negligible errors into self-consistent GWGW ionization potentials, indicating that the acceleration preserves the underlying fully self-consistent results. Across both benchmark sets, vertex-corrected scGWΓGW\Gamma methods primarily produce systematic shifts in the IPs relative to scGWGW rather than consistent accuracy improvements. These results identify THC as a reliable route to lower-cost scGWGW and scGWΓGW\Gamma calculations

Cite

@article{arxiv.2604.25581,
  title  = {Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials},
  author = {Munkhorgil Wang and Ming Wen and Pavel Pokhilko and Chia-Nan Yeh and Miguel A. Morales and Dominika Zgid},
  journal= {arXiv preprint arXiv:2604.25581},
  year   = {2026}
}
R2 v1 2026-07-01T12:39:09.211Z