Simulating unimolecular fluoromethane decomposition on a quantum computer with the cascaded variational quantum eigensolver algorithm
ORAL
Abstract
We simulate the unimolecular decomposition of fluoromethane (CH3F) on a quantum computer with the cascaded variational quantum eigensolver (CVQE) algorithm. For two reaction pathways, (1) CH3F → CH2 + HF and (2) CH3F → CHF + H2, we compare the results of CVQE calculations on the ibm_torino quantum computer to Hartree–Fock and full configuration interaction (FCI) calculations on a classical computer. Our results show that CVQE offers greater accuracy than Hartree–Fock and demonstrates the ability to simulate small-molecule chemical reactions using this algorithm on a quantum computer.
*This work has been supported by the Office of Naval Research (ONR) through the U.S. Naval Research Laboratory (NRL). We acknowledge quantum computing resources from IBM through a collaboration with the Air Force Research Laboratory (AFRL).
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Presenters
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Gloria Bazargan
- U.S. Naval Research Laboratory
- United States Naval Research Laboratory (NRL)