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.


Journal Details

This article was published in the following journal.

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


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