Gaidai Igor, Babikov Dmitri, Teplukhin Alexander, Kendrick Brian K, Mniszewski Susan M, Zhang Yu, Tretiak Sergei, Dub Pavel A
Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, WI, 53201-1881, USA.
Institute for Advanced Computational Science and Department of Chemistry, Stony Brook University, Stony Brook, NY, 11794, USA.
Sci Rep. 2022 Oct 7;12(1):16824. 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.
在这项工作中，我们展示了使用量子退火器模拟分子动力学的实际前景。为实现这一目标而开发的一种方法，称为量子微分方程（QDE），被应用于在几种情况下传播氢分子振动的经典轨迹：近谐振动、高非谐振动和解离运动。使用D-Wave 2000Q量子退火器获得的结果都是一致的，并且能快速收敛到解析参考解。我们探索了几种用于此类计算的替代策略，发现将量子退火器与经典后处理（贪婪算法）相结合可获得最准确的结果和最佳效率。重要的是，这里开发的QDE框架是完全通用的，可应用于使用量子退火器求解任何一阶常非线性微分方程组。
