English

$GW$ self-screening error and its correction using a local density functional

Materials Science 2021-01-15 v1

Abstract

The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the GWGW approximation if the exact dynamically screened Coulomb interaction, WW, were used, causing each electron to artificially screen its own presence. This introduces error into the electron density and ionization potential. We propose a simple, computationally efficient correction to GWGW calculations in the form of a local density functional, obtained using a series of finite training systems; in tests, this eliminates the self-screening errors in the electron density and ionization potential.

Keywords

Cite

@article{arxiv.1802.06826,
  title  = {$GW$ self-screening error and its correction using a local density functional},
  author = {Jack Wetherell and Matthew Hodgson and Rex Godby},
  journal= {arXiv preprint arXiv:1802.06826},
  year   = {2021}
}

Comments

5 pages, 4 figures

R2 v1 2026-06-23T00:26:53.442Z