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.
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}
}