Particle-number projected Bogoliubov coupled cluster theory. Application to the pairing Hamiltonian

TL;DR

This paper introduces a symmetry-projected Bogoliubov coupled cluster method for strongly correlated quantum systems, demonstrating improved accuracy over traditional approaches on the pairing Hamiltonian.

Contribution

It compares two formalisms for symmetry projection in coupled cluster theory and shows the second approach's superior accuracy and computational efficiency.

Findings

Significantly better energies and occupation probabilities than number-projected BCS.

Comparable computational cost to BCS coupled cluster when truncated.

Effective description of both weakly and strongly correlated systems.

Abstract

While coupled cluster theory accurately models weakly correlated quantum systems, it often fails in the presence of strong correlations where the standard mean-field picture is qualitatively incorrect. In many cases, these failures can be largely ameliorated by permitting the mean-field reference to break physical symmetries. Symmetry-broken coupled cluster, e.g. Bogoliubov coupled cluster, theory can indeed provide reasonably accurate energetic predictions, but the broken symmetry can compromise the quality of the resulting wave function and predictions of observables other than the energy. Merging symmetry projection and coupled cluster theory is therefore an appealing way to describe strongly correlated systems. Independently, two different but related formalisms have been recently proposed to achieve this goal. The two formalisms are contrasted in this manuscript, with results tested on the Richardson pairing Hamiltonian. Both formalisms are based on the disentangled cluster representation of the symmetry-rotated coupled cluster wavefunction. However, they differ in the way that the disentangled clusters are solved. One approach sets up angle-dependent coupled cluster equations, while the other involves first-order ordinary differential equations. The latter approach yields energies and occupation probabilities significantly better than those of number-projected BCS and BCS coupled cluster and, when the disentangled clusters are truncated at low excitation levels, has a computational cost not too much larger than that of BCS coupled cluster. The high quality of results presented in this manuscript indicates that symmetry-projected coupled cluster is a promising method that can accurately describe both weakly and strongly correlated finite many-fermion systems.