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Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

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Abstract

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above \(\approx 10\) eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.

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Notes

  1. Here channel refers to a Born–Oppenheimer electronic molecular state.

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Acknowledgements

This work was supported by the National Science Foundation under CDI Grant DMR-1029764.

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Authors and Affiliations

  1. Information Sciences, CCS-3, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    Andrew T. Sornborger

  2. Department of Physics and Astronomy and Center for Simulational Physics, University of Georgia, Athens, GA, 30602, USA

    Phillip Stancil & Michael R. Geller

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  1. Andrew T. Sornborger
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  2. Phillip Stancil
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Correspondence to Andrew T. Sornborger.

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Sornborger, A.T., Stancil, P. & Geller, M.R. Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions. Quantum Inf Process 17, 106 (2018). https://doi.org/10.1007/s11128-018-1878-x

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