Quantum chemistry is a key application area for noisy-intermediate scale quantum (NISQ) devices, and serves as an important benchmark for current and future quantum computer performance.  We focus our quantum chemistry benchmark on variational quantum eigensolver (VQE) as its a promising approach to simulate molecular systems in the NISQ era requiring much shallower quantum circuits than quantum phase estimation. We discuss application of various variational, imaginary time evolution and Krylov space solvers algorithms toward the estimation of ground and excited state electronic structure for model chemical Hamiltonians on superconducting and ion trap devices. Finally we discuss error mitigation that reduces detection and mitigation techniques based on symmetry verification, hidden inverse, and density matrix purification.These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power of NISQ devices grows.

Benchmarking noisy quantum devices with quantum chemistry

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ACS Fall 2022

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