Sun, Shi-Ning Marinelli, Brian Koh, Jin Ming Kim, Yosep Nguyen, Long B. Chen, Larry Kreikebaum, John Mark Santiago, David I. Siddiqi, Irfan Minnich, Austin J. 2024-06-13T06:00:22Z 2024-06-13T06:00:22Z 2024-06-13 2024-05 2056-6387 https://pubs.kist.re.kr/handle/201004/150081 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. While high-fidelity multipartite gates have been reported recently, their integration into quantum simulation and the demonstration of improved accuracy of the observable properties remains to be shown. 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 similar to 50% reduction in circuit depth and similar to 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. English The University of New South Wales (UNSW Australia) | Nature Publishing Group Quantum computation of frequency-domain molecular response properties using a three-qubit iToffoli gate Article 10.1038/s41534-024-00850-9 1 npj Quantum Information, v.10, no.1 npj Quantum Information 10 1 Y scie scopus 001236562700002 2-s2.0-85195216183 Quantum Science & Technology Physics, Applied Physics, Atomic, Molecular & Chemical Physics, Condensed Matter Physics Article ALGORITHMS SIMULATION