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

Mingyu Kang; Hanggai Nuomin; Sutirtha N Chowdhury; Jonathon L Yuly; Ke Sun; Jacob Whitlow; Jesús Valdiviezo; Zhendian Zhang; Peng Zhang; David N Beratan; Kenneth R Brown

doi:10.1038/s41570-024-00595-1

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

Nat Rev Chem. 2024 Apr 19. doi: 10.1038/s41570-024-00595-1. Online ahead of print.

Authors

Mingyu Kang^{1

2}, Hanggai Nuomin³, Sutirtha N Chowdhury³, Jonathon L Yuly⁴, Ke Sun^{5

6}, Jacob Whitlow^{5

7}, Jesús Valdiviezo^{8

9

10}, Zhendian Zhang³, Peng Zhang³, David N Beratan^{11

12

13}, Kenneth R Brown^{14

15

16

17}

Affiliations

¹ Duke Quantum Center, Duke University, Durham, NC, USA. mingyu.kang@duke.edu.
² Department of Physics, Duke University, Durham, NC, USA. mingyu.kang@duke.edu.
³ Department of Chemistry, Duke University, Durham, NC, USA.
⁴ Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, NJ, USA.
⁵ Duke Quantum Center, Duke University, Durham, NC, USA.
⁶ Department of Physics, Duke University, Durham, NC, USA.
⁷ Department of Electrical and Computer Engineering, Duke University, Durham, NC, USA.
⁸ Kenneth S. Pitzer Theory Center, University of California, Berkeley, CA, USA.
⁹ Department of Chemistry, University of California, Berkeley, CA, USA.
¹⁰ Departamento de Ciencias, Sección Química, Pontificia Universidad Católica del Perú, Lima, Peru.
¹¹ Department of Physics, Duke University, Durham, NC, USA. david.beratan@duke.edu.
¹² Department of Chemistry, Duke University, Durham, NC, USA. david.beratan@duke.edu.
¹³ Department of Biochemistry, Duke University, Durham, NC, USA. david.beratan@duke.edu.
¹⁴ Duke Quantum Center, Duke University, Durham, NC, USA. ken.brown@duke.edu.
¹⁵ Department of Physics, Duke University, Durham, NC, USA. ken.brown@duke.edu.
¹⁶ Department of Chemistry, Duke University, Durham, NC, USA. ken.brown@duke.edu.
¹⁷ Department of Electrical and Computer Engineering, Duke University, Durham, NC, USA. ken.brown@duke.edu.

PMID: 38641733
DOI: 10.1038/s41570-024-00595-1

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.

Publication types

Review