English

Interacting electrons and bosons in the doubly screened $G\widetilde{W}$ approximation: A time-linear scaling method for first-principles simulations

Other Condensed Matter 2022-12-14 v1 Mesoscale and Nanoscale Physics Materials Science Strongly Correlated Electrons Nuclear Theory

Abstract

We augment the time-linear formulation of the Kadanoff-Baym equations for systems of interacting electrons and quantized phonons or photons with the GW~G\widetilde{W} approximation, the Coulomb interaction W~\widetilde{W} being dynamically screened by both electron-hole pairs {\em and} bosonic particles. We also show how to combine different approximations to include simultaneously multiple correlation effects in the dynamics. The final outcome is a versatile framework comprising 2122^{12} distinct diagrammatic methods, each scaling linearly in time and preserving all fundamental conservation laws. The dramatic improvement over current state-of-the-art approximations brought about by GW~G\widetilde{W} is demonstrated in a study of the correlation-induced charge migration of the glycine molecule in an optical cavity.

Keywords

Cite

@article{arxiv.2203.08083,
  title  = {Interacting electrons and bosons in the doubly screened $G\widetilde{W}$ approximation: A time-linear scaling method for first-principles simulations},
  author = {Yaroslav Pavlyukh and Enrico Perfetto and Gianluca Stefanucci},
  journal= {arXiv preprint arXiv:2203.08083},
  year   = {2022}
}

Comments

10 pages, 4 figures, 2 tables