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Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics

Nature Reviews Chemistry (2024)Cite this article

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Abstract

Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond the reach of current classical-digital simulation. To identify a ‘quantum advantage’ for these simulations, performance analysis of both analog-quantum simulation on noisy hardware and classical-digital algorithms is needed. In this Review, we make a comparison between a noisy analog trapped-ion simulator and a few choice classical-digital methods on simulating the dynamics of a model molecular Hamiltonian with linear vibronic coupling. We describe several simple Hamiltonians that are commonly used to model molecular systems, which can be simulated with existing or emerging trapped-ion hardware. These Hamiltonians may serve as stepping stones towards the use of trapped-ion simulators for systems beyond the reach of classical-digital methods. Finally, we identify dynamical regimes in which classical-digital simulations seem to have the weakest performance with respect to analog-quantum simulations. These regimes may provide the lowest hanging fruit to make the most of potential quantum advantages.

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Fig. 1: Comparison of classical (time-dependent density-matrix renormalization group and Ehrenfest) and quantum (trapped-ion) methods for simulating the model Hamiltonian from equation (5).
Fig. 2: Conical intersection model.
Fig. 3: Vibrationally assisted energy transfer model.
Fig. 4: Polarized-light-induced electron transfer model.

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Acknowledgements

This material is based upon work supported by the Department of Energy under Grant No. DE-SC0019400 (to H.N., S.N.C., J.L.Y., J.V., Z.Z. and D.N.B.), Grant No. 2127309 to the Computing Research Association for the Computing Innovation Fellows 2021 Project (to J.V.) and Grant No. DE-SC0019449 (to K.S. and J.W.). In addition, the authors acknowledge the support of the National Science Foundation STAQ Project Phy-181891 (to J.W. and K.R.B.) and the NSF Quantum Leap Challenge Institute for Robust Quantum Simulation Grant No. OMA-2120757 (to M.K., K.S., J.W. and K.R.B.). J.L.Y. acknowledges partial support from the Lewis-Sigler Institute for Integrative Genomics.

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Authors and Affiliations

  1. Duke Quantum Center, Duke University, Durham, NC, USA

    Mingyu Kang, Ke Sun, Jacob Whitlow & Kenneth R. Brown

  2. Department of Physics, Duke University, Durham, NC, USA

    Mingyu Kang, Ke Sun, David N. Beratan & Kenneth R. Brown

  3. Department of Chemistry, Duke University, Durham, NC, USA

    Hanggai Nuomin, Sutirtha N. Chowdhury, Zhendian Zhang, Peng Zhang, David N. Beratan & Kenneth R. Brown

  4. Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, NJ, USA

    Jonathon L. Yuly

  5. Department of Electrical and Computer Engineering, Duke University, Durham, NC, USA

    Jacob Whitlow & Kenneth R. Brown

  6. Kenneth S. Pitzer Theory Center, University of California, Berkeley, CA, USA

    Jesús Valdiviezo

  7. Department of Chemistry, University of California, Berkeley, CA, USA

    Jesús Valdiviezo

  8. Departamento de Ciencias, Sección Química, Pontificia Universidad Católica del Perú, Lima, Peru

    Jesús Valdiviezo

  9. Department of Biochemistry, Duke University, Durham, NC, USA

    David N. Beratan

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Contributions

M.K., H.N., S.N.C. and J.L.Y. led the overall project. M.K., H.N. and S.N.C performed the simulations presented. M.K., H.N., K.S., J.W. and J.V. prepared the figures. D.N.B. and K.R.B. developed the plan for the article and provided feedback. All authors contributed to discussions and writing the manuscript.

Corresponding authors

Correspondence to Mingyu Kang, David N. Beratan or Kenneth R. Brown.

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Competing interests

K.R.B. is a scientific advisor for IonQ, Inc. and has a personal financial interest in the company. The remaining authors declare no competing interests.

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Kang, M., Nuomin, H., Chowdhury, S.N. et al. Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics. Nat Rev Chem (2024). https://doi.org/10.1038/s41570-024-00595-1

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