Rigorous screened interactions for realistic correlated electron systems

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.

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• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• Static treatment of dynamic interactions in the single-orbital Anderson impurity model
• Renormalized density matrix downfolding: A rigorous framework in learning emergent models from ab initio many-body calculations
• Constrained Random Phase Approximation: the spectral method
• Charge Collective Modes in Correlated Electron Systems: Plasmons Beyond the Random Phase Approximation
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
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• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks