Numerical simulations of noisy quantum circuits for computational chemistry

Wright, Jerimiah; Gowrishankar, Meenambika; Claudino, Daniel Chaves; Lotshaw, Phillip C.; Nguyen, Thien; McCaskey, Alexander J.; Humble, Travis S.

doi:10.1186/s41313-022-00047-7

Numerical simulations of noisy quantum circuits for computational chemistry

Journal Article · Thu Sep 22 00:00:00 EDT 2022 · Materials Theory

DOI:https://doi.org/10.1186/s41313-022-00047-7· OSTI ID:1987807

Wright, Jerimiah ^[1]; ^[2]; ^[1]; ^[1]; ^[1]; ^[3]; ^[2]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device noise. Here we investigate the behavior of these noisy quantum circuits using numerical simulations to estimate the accuracy and fidelity of the prepared quantum states relative to the ground truth obtained by conventional means. We implement several different types of ansatz circuits derived from unitary coupled cluster theory for the purposes of estimating the ground-state energy of sodium hydride using the variational quantum eigensolver algorithm. We show how relative error in the energy and the fidelity scale with the levels of gate-based noise, the internuclear configuration, the ansatz circuit depth, and the parameter optimization methods.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1987807

Journal Information:: Materials Theory, Journal Name: Materials Theory Journal Issue: 1 Vol. 6; ISSN 2509-8012

Publisher:: BioMed CentralCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
noise
quantum chemistry
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Numerical simulations of noisy quantum circuits for computational chemistry

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