English

Efficient full frequency GW for metals using a multipole approach for the dielectric screening

Materials Science 2023-04-26 v1

Abstract

The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive full frequency approaches are usually required. In this paper we propose a numerical approach to GWGW calculations on metals that takes into account the frequency dependence of the screening via the multipole approximation (MPA), an accurate and efficient alternative to current full-frequency methods that was recently developed and validated for semiconductors and overcomes several limitations of PPA. We now demonstrate that MPA can be successfully extended to metallic systems by optimizing the frequency sampling for this class of materials and introducing a simple method to include the q0\mathbf{q}\to 0 limit of the intra-band contributions. The good agreement between MPA and full frequency results for the calculations of quasi-particle energies, polarizability, self-energy and spectral functions in different metallic systems confirms the accuracy and computational efficiency of the method. Finally, we discuss the physical interpretation of the MPA poles through a comparison with experimental electron energy loss spectra for Cu.

Keywords

Cite

@article{arxiv.2301.02282,
  title  = {Efficient full frequency GW for metals using a multipole approach for the dielectric screening},
  author = {Dario A. Leon and Andrea Ferretti and Daniele Varsano and Elisa Molinari and Claudia Cardoso},
  journal= {arXiv preprint arXiv:2301.02282},
  year   = {2023}
}

Comments

21 pages

R2 v1 2026-06-28T08:04:23.313Z