Dual exponential coupled cluster theory: Unitary adaptation, implementation in the variational quantum eigensolver framework and pilot applications

Author:

Halder Dipanjali1,Prasannaa V. S.2,Maitra Rahul1ORCID

Affiliation:

1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India

2. Centre for Quantum Engineering, Research and Education, TCG CREST, Salt Lake, Kolkata 700091, India

Abstract

In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of handling molecular strong correlation with arbitrary electronic complexity. With the Hartree–Fock determinant taken as the reference, we introduce a sequential product of parameterized unitary Ansätze. While the first unitary, containing the excitation operators, acts directly on the reference determinant, the second unitary, containing a set of rank-two, vacuum-annihilating scattering operators, has nontrivial action only on certain entangled states. We demonstrate the theoretical bottleneck of such an implementation in a classical computer, whereas the same is implemented in the hybrid quantum–classical variational quantum eigensolver framework with a reasonably shallow quantum circuit without any additional approximation. We have further introduced a number of variants of the proposed Ansatz with different degrees of sophistication by judiciously approximating the scattering operators. With a number of applications on strongly correlated molecules, we have shown that all our schemes can perform uniformly well throughout the molecular potential energy surface without significant additional implementation cost over the conventional unitary coupled cluster approach with single and double excitations.

Funder

Science and Engineering Research Board

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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