09/23/22

A pathway to accurate potential energy curves on NISQ devices

  • Francesco Benfenati
Additional Authors:

Ryan Ward – E. A. Milne Centre for Astrophysics, Department of Physics and Mathematics, University of Hull

David M. Benoit – E. A. Milne Centre for Astrophysics, Department of Physics and Mathematics, University of Hull

Explanatory blog post: Searching for Signs of Life in Space with Quantum Computers

We present a practical workflow to compute the potential energy curve of
the hydrogen molecule on near intermediate-scale quantum (NISQ) devices.
The proposed approach uses an extrapolation scheme to deliver, with only
few qubits, full configuration interaction results close to the basis-set limit.
We show that despite the limitations imposed by the noisy nature of simulated quantum hardware, it is possible to recover realistic electronic correlation values, if we also estimate expectation values of the Hartree–Fock ground
state energy. Using two models of noisy quantum experiments, we evaluate
the performance of a scheme that requires at most a double-zeta basis set (3-
21G, in this case) and compare with the most accurate Born–Oppenheimer
potential energy curves available in the literature. Our flexible approach is
implemented using simple variational ansatzes combined with straightforward
mitigation techniques and thus we expect it to be also suitable for other energy
estimation quantum schemes.

Author
Francesco Benfenati
Zapata Author

Francesco Benfenati , Ph.D.

Quantum Solutions Engineer