Mapping the Generator Coordinate Method to the Coupled Cluster Approach

TL;DR

This paper presents a novel mapping of the generator coordinate method to the coupled cluster approach, enabling more efficient wavefunction calculations by overcoming previous computational limitations.

Contribution

The authors develop a new algebraic symmetry projection technique that maps GCM to CC, significantly improving computational efficiency over traditional GCM methods.

Findings

Efficient algebraic symmetry projection for GCM.

Direct mapping of GCM to CC approach.

Reduced computational cost in wavefunction calculations.

Abstract

The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell model to systematically improve the approximate wavefunction towards an exact solution. In practice applications have generally been limited to systems with less than three degrees of freedom. This bottleneck is directly linked to the exponential computational expense associated with the numerical projection of broken symmetry Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) wavefunctions and to the use of a variational rather than a bi-variational expression for the energy. We circumvent these issues by choosing a hole-particle representation for the generator and applying algebraic symmetry projection, via the use of tensor operators and the invariant mean (operator average). The resulting GCM formulation can be mapped directly to the coupled cluster (CC) approach, leading to a significantly more efficient approach than the conventional GCM route.