Extending Density Matrix Embedding: A Static Two-Particle Theory

Abstract

We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more traditional one-body embedding methods, namely the lack of screening and treatment of longer-range interactions. This algebraic zero-temperature embedding augments a local interacting cluster model with a minimal number of bosons from a description of the full system correlations via the random phase approximation, and admits an analytic approach to build a self-consistent Coulomb-exchange-correlation kernel. For extended Hubbard models with non-local interactions, this leads to the accurate description of phase transitions, static quantities and dynamics. We also move towards ab initio systems via the Parriser--Parr--Pople model of conjugated coronene derivatives, finding good agreement with experimental optical gaps.

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Cited by in corpus (10)

• Systematic improvability in quantum embedding for real materials
• A 'moment-conserving' reformulation of GW theory
• Rigorous screened interactions for realistic correlated electron systems
• On the effective reconstruction of expectation values from ab initio quantum embedding
• Constructing `full-frequency' spectra via moment constraints for coupled cluster Green's functions
• Next-generation EDIpack: A Lanczos-based package for quantum impurity models featuring general broken-symmetry phases, flexible bath topologies and multi-platform interoperability
• Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• Comparative study on compact quantum circuits of hybrid quantum-classical algorithms for quantum impurity models
• Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory