English

On Green's function embedding using sum-over-pole representations

Materials Science 2025-08-26 v1

Abstract

In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the interacting system is embedded into a bath. This latter can then act as a dynamical (i.e., frequency-dependent) potential, providing a more general framework than that of conventional static external potentials. Notably, the Klein functional includes a term of the form TrωLn{G01G}\text{Tr}_\omega \text{Ln}\left\{G_0^{-1}G\right\}, where Trω\text{Tr}_\omega is the frequency integration of the trace operator. Here, we show that using a sum-over-pole representation for the Green's functions and the algorithmic-inversion method one can obtain in full generality an explicit analytical expression for TrωLn{G01G}\text{Tr}_\omega \text{Ln}\left\{G_0^{-1}G\right\}. This allows one, e.g., to derive a variational expression for the Klein functional in the presence of an embedding bath, or to provide an explicit expression of the RPA correlation energy in the framework of the optimized effective potential.

Keywords

Cite

@article{arxiv.2309.11358,
  title  = {On Green's function embedding using sum-over-pole representations},
  author = {Andrea Ferretti and Tommaso Chiarotti and Nicola Marzari},
  journal= {arXiv preprint arXiv:2309.11358},
  year   = {2025}
}

Comments

11 pages, 3 figures