ArticleJournal of chemical theory and computation2023
A Regularized Second-Order Correlation Method from Green's Function Theory.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- WhichRSC advances · 2026Article
- Uncovering Relationships between the Electronic Self-Energy and Coupled-Cluster Doubles Theory.The journal of physical chemistry. A · 2025Article
- Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches.Journal of chemical theory and computation · 2025Article
- An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose?Journal of chemical theory and computation · 2025Article
- Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.The Journal of chemical physics · 2023Article
- A Similarity Renormalization Group Approach to Green's Function Methods.Journal of chemical theory and computation · 2023Article
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Authors and funding
2 authors.
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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 larger 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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