Nature Quantum Information - Quantum Chemistry as a Benchmark for Near-term Quantum Computation

Nature Quantum Information - Quantum Chemistry as a Benchmark for Near-term Quantum Computation
2021: Q2


Created benchmark for quantum computers based on quantum chemistry algorithm. Publication Accepted into Nature Quantum Information

Significance and Impact

This work applies quantum computing to quantum field theory and leveraged the XACC programming framework. 

Research Details

  • Computed ground state energies for various alkali metals
  • Developed extensible software suite based on XACC
  • Demonstrated novel error mitigation strategies


We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification as error mitigation. We demonstrate this benchmark on the 20 qubit IBM Tokyo and 16 qubit Rigetti Aspen processors via the simulation of alkali metal hydrides (NaH, KH, RbH),with accuracy of the computed ground state energy serving as the primary benchmark metric. We further parameterize this benchmark suite on the trial circuit type, the level of symmetry reduction, and error mitigation strategies. Our results demonstrate the characteristically high noise level present in near-term superconducting hardware, but provide a relevant baseline for future improvement of the underlying hardware, and a means for comparison across near-term hardware types. We also demonstrate how to reduce the noise in post processing with specific error mitigation techniques. Particularly, the adaptation of McWeeny purification of noisy density matrices dramatically improves accuracy of quantum computations, which, along with adjustable active space, significantly extends the range of accessible molecular systems. We demonstrate that for specific benchmark settings, the accuracy metric can reach chemical accuracy when computing over the cloud on certain quantum computers.

Last Updated: April 21, 2021 - 9:48 am