Document Type
Article
Publication Date
2022
Publisher
Nature Publishing Group
Source Publication
Scientific Reports
Source ISSN
2045-2322
Original Item ID
10.1038/s41598-022-21163-x
Abstract
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical trajectories for the vibration of the hydrogen molecule in several regimes: nearly harmonic, highly anharmonic, and dissociative motion. The results obtained using the D-Wave 2000Q quantum annealer are all consistent and quickly converge to the analytical reference solution. Several alternative strategies for such calculations are explored and it was found that the most accurate results and the best efficiency are obtained by combining the quantum annealer with classical post-processing (greedy algorithm). Importantly, the QDE framework developed here is entirely general and can be applied to solve any system of first-order ordinary nonlinear differential equations using a quantum annealer.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Recommended Citation
Gaidai, Igor; Babikov, Dmitri; Teplukhin, Alexander; Kendrick, Brian K.; Mniszewski, Susan M.; Zhang, Yu; Tretiak, Sergei; and Dub, Pavel A., "Molecular Dynamics on Quantum Annealers" (2022). Chemistry Faculty Research and Publications. 1069.
https://epublications.marquette.edu/chem_fac/1069
Comments
Published version. Scientific Reports, Vol. 12 No. 16824; (2022). DOI. © 2022 Nature Publishing Group (Macmillan Publishers Limited). Used with permission.