English

Frequency dependence in GW made simple using a multi-pole approximation

Materials Science 2021-10-04 v1

Abstract

In the GWGW approximation, the screened interaction WW is a non-local and dynamical potential that usually has a complex frequency dependence. A full description of such dependence is possible but often computationally demanding. For this reason, it is still common practice to approximate W(ω)W(\omega) using a plasmon pole (PP) model. Such approach, however, may deliver an accuracy limited by its simplistic description of the frequency dependence of the polarizability, i.e. of WW. In this work we explore a multi-pole approach (MPA) and develop an effective representation of the frequency dependence of WW. We show that an appropriate sampling of the polarizability in the frequency complex plane and a multi-pole interpolation can lead to a level of accuracy comparable with full-frequency methods at much lower computational cost. Moreover, both accuracy and cost are controllable by the number of poles used in MPA. Eventually we validate the MPA approach in selected prototype systems, showing that full-frequency quality results can be obtained with a limited number of poles.

Keywords

Cite

@article{arxiv.2109.01532,
  title  = {Frequency dependence in GW made simple using a multi-pole approximation},
  author = {Dario A. Leon and Claudia Cardoso and Tommaso Chiarotti and Daniele Varsano and Elisa Molinari and Andrea Ferretti},
  journal= {arXiv preprint arXiv:2109.01532},
  year   = {2021}
}

Comments

7 figures, 18 pages + 2 supplementary pages

R2 v1 2026-06-24T05:39:46.549Z