Molecular dynamics on quantum annealers

Journal Article · 06 October 2022 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-022-21163-x · OSTI ID:1891372

Gaidai, Igor; Babikov, Dmitri; Teplukhin, Alexander; Kendrick, Brian K.; Mniszewski, Susan M.; Zhang, Yu; Tretiak, Sergei; Dub, Pavel A.

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.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: National Science Foundation (NSF); USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: 89233218CNA000001
• OSTI ID: 1891372
• Report Number(s): LA-UR-21-30156; 16824; PII: 21163
• Journal Information: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 12; ISSN 2045-2322
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United Kingdom
• Language: English