Papers › Rigorous screened interactions for realistic correlated electron systems

Rigorous screened interactions for realistic correlated electron systems

25 Jul 2023arXiv:2307.13584links table onlyarchive 2025-07-28

Charles J. C. Scott, George H. Booth

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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.

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