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Iterative Qubit Coupled Cluster approach with efficient screening of generators.

07:00 EST 14th January 2020 | BioPortfolio

Summary of "Iterative Qubit Coupled Cluster approach with efficient screening of generators."

An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin , J. Chem. Theory Comput. , 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices. Each iteration involves a canonical transformation of the Hamiltonian and employs constant-size quantum circuits at the expense of increasing the Hamiltonian size. We numerically studied the convergence of the method on ground-state calculations for LiH, HO, and N molecules and found that the exact ground-state energies can be systematically approached only if the generators of the QCC ansatz are sampled from a specific set of operators. We report an algorithm for constructing this set that scales linearly with the size of the Hamiltonian.

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This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
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