Benchmarking Adaptive Variational Quantum Eigensolvers

Daniel Claudino, Jerimiah Wright, Alexander J. McCaskey, Travis S. Humble

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

Abstract

By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H2, NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.

Original languageEnglish
Article number606863
JournalFrontiers in Chemistry
Volume8
DOIs
StatePublished - Dec 4 2020

Funding

This work was supported by the Embedding Quantum Computing into Many-body Frameworks for Strongly Correlated Molecular and Materials Systems project, which was funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, the Division of Chemical Sciences, Geosciences, and Biosciences. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facilities supported by the Oak Ridge National Laboratory under Contract DE-AC05-00OR22725. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. This work was carried out at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.

Keywords

  • ADAPT-VQE
  • VQE
  • potential energy scan
  • quantum chemistry
  • quantum computing
  • state fidelity

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