Tensor-Structured Coupled Cluster Theory

Abstract

We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and canonical polyadic decomposition. While the original theory scales as $O(N^6)$ with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with $O(N^4)$ scaling. This is accomplished by solving directly for the factors that decompose the cluster operator. The proposed scheme is quite general and can be easily extended to other many-body methods.

References in corpus (5)

• Projected Coupled Cluster Theory
• Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems
• Projected Hartree-Fock as a Polynomial of Particle-Hole Excitations and Its Combination With Variational Coupled Cluster Theory
• Attenuated Coupled Cluster: A Heuristic Polynomial Similarity Transformation Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory
• Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian

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