Molecular dynamics on quantum annealers

• Published in: Scientific reports Vol. 12; no. 1; p. 16824
• Main Authors: Gaidai, Igor, Babikov, Dmitri, Teplukhin, Alexander, Kendrick, Brian K., Mniszewski, Susan M., Zhang, Yu, Tretiak, Sergei, Dub, Pavel A.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 07.10.2022; Nature Publishing Group; Nature Portfolio
• Subjects: 639/638/563/606; 639/638/563/981; Algorithms; Chemistry; Computers; Differential equations; Humanities and Social Sciences; Laboratories; Molecular dynamics; multidisciplinary; Quantum computing; Science; Science (multidisciplinary); Simulation
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-022-21163-x

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.