A regularized second-order correlation method from Green's function theory

Abstract

We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle Green's function by introducing the Goldstone self-energy. This new ground state correlation energy, referred to as Quasi-Particle MP2 theory (QPMP2), avoids the characteristic divergences present in both second-order Møller-Plesset perturbation theory and Coupled Cluster Singles and Doubles within the strongly correlated regime. We show that the exact ground state energy and properties of the Hubbard dimer are reproduced by QPMP2 and demonstrate the advantages of the approach for the six-, eight- and ten-site Hubbard models where the metal-to-insulator transition is qualitatively reproduced, contrasting with the complete failure of traditional methods. We apply this formalism to characteristic strongly correlated molecular systems and show that QPMP2 provides an efficient, size-consistent regularization of MP2.

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Cited by in corpus (9)

• A similarity renormalization group approach to Green's function methods
• Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory
• Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators
• Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
• Quantum Computed Green's Functions using a Cumulant Expansion of the Lanczos Method
• Regularized Perturbation Theory for Ab initio Solids
• Uncovering relationships between the electronic self-energy and coupled-cluster doubles theory
• Diagrammatic theory of the irreducible coupled-cluster self-energy
• Thermal quasi-particle theory