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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Cited by in corpus (14)

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• ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• 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
• 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
• Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks