English

Rigorous screened interactions for realistic correlated electron systems

Strongly Correlated Electrons 2024-03-19 v2 Chemical Physics Computational Physics

Abstract

We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous two-point correlation functions in a chosen model space at the level of the random phase approximation, improving upon the traditional uncontrolled static approximations. Applied to screened interactions within a quantum embedding framework, we demonstrate these faithfully describe the relaxation of local subspaces via downfolding high-energy physics in molecular systems, as well as enabling a systematically improvable description of the long-range plasmonic contributions in extended graphene.

Keywords

Cite

@article{arxiv.2307.13584,
  title  = {Rigorous screened interactions for realistic correlated electron systems},
  author = {Charles J. C. Scott and George H. Booth},
  journal= {arXiv preprint arXiv:2307.13584},
  year   = {2024}
}
R2 v1 2026-06-28T11:39:47.474Z