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Updated: May 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Many-body quantum chemistry for the electron gas: convergent perturbative theories
James J Shepherd1, Andreas Grüneis
1Chemistry Department, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom. js615@cam.ac.uk
Abstract:
We investigate the accuracy of a number of wave function based methods at the heart of quantum chemistry for metallic systems. Using the Hartree-Fock wave function as a reference, perturbative (Møller-Plesset) and coupled cluster theories are used to study the uniform electron gas model. Our findings suggest that nonperturbative coupled cluster theories are acceptable for modeling electronic interactions in metals while perturbative coupled cluster theories are not. Using screened interactions, we propose a simple modification to the widely used coupled cluster singles and doubles plus perturbative triples method that lifts the divergent behavior and is shown to give very accurate correlation energies for the homogeneous electron gas.
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