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Data from: Quantum computation of frequency-domain molecular response properties using a three-qubit iToffoli gate

Cite this dataset

Sun, Shi-Ning (2023). Data from: Quantum computation of frequency-domain molecular response properties using a three-qubit iToffoli gate [Dataset]. Dryad. https://doi.org/10.5061/dryad.7d7wm3817

Abstract

The quantum computation of molecular response properties on near-term quantum hardware is a topic of substantial interest. Computing these properties directly in the frequency domain is desirable, but the circuits require large depth if the typical hardware gate set consisting of single- and two-qubit gates is used. Here, we report the application of a high-fidelity multipartite gate, the iToffoli gate, to the computation of frequency-domain response properties of diatomic molecules. The iToffoli gate enables a ~50% reduction in circuit depth and ~40% reduction in circuit execution time compared to the traditional gate set. We show that the molecular properties obtained with the iToffoli gate exhibit comparable or better agreement with theory than those obtained with the native CZ gates. Our work is among the first demonstrations of the practical usage of a native multi-qubit gate in quantum simulation, with diverse potential applications to near-term quantum computation.

Methods

The simulated data are obtained from running simulations with the Cirq package. The experimental data are collected from a superconducting quantum processor located at University of California at Berkeley and postprocessed according to the methodologies described in the paper.

Funding

United States Department of Energy, Award: DE-SC0019374

United States Department of Energy, Award: DEAC02- 05CH11231

Korea Institute of Science and Technology, Award: 2E32241