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A Regularized Second-Order Correlation Method from Green's Function Theory
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DOI：10.1021/acs.jctc.3c00246.png)
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Abstract
En 中文
We present a scalable single-particle framework to treatelectroniccorrelation in molecules and materials motivated by Green'sfunction theory. We derive a size-extensive Brillouin-Wigner perturbationtheory from the single-particle Green's function by introducingthe Goldstone self-energy. This new ground state correlation energy,referred to as Quasi-Particle MP2 theory (QPMP2), avoids the characteristicdivergences present in both second-order Moller-Plessetperturbation theory and Coupled Cluster Singles and Doubles withinthe strongly correlated regime. We show that the exact ground stateenergy and properties of the Hubbard dimer are reproduced by QPMP2and demonstrate the advantages of the approach for larger Hubbardmodels where the metal-to-insulator transition is qualitatively reproduced,contrasting with the complete failure of traditional methods. We applythis formalism to characteristic strongly correlated molecular systemsand show that QPMP2 provides an efficient, size-consistent regularizationof MP2.
Keywords:
COUPLED-CLUSTER THEORY
PERTURBATION-THEORY
MOLLER-PLESSET
NONCOVALENT INTERACTIONS
GW
ENERGY
STATE
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