论文标题
在金属表面的独立电子表面跳跃方法的有效实施和性能分析
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
论文作者
论文摘要
独立的电子表面跳跃（IESH）是一种计算算法，用于模拟吸附原子的混合量子 - 经典分子动力学和与金属表面相互作用的分子。它能够对电子孔对激发对分子动力学的非绝热作用进行建模。在这里，我们提出了IESH的透明，可靠和有效的实现，证明了其预测各种系统散射和解吸概率的能力，从模型的汉密尔顿人到完整的维原子系统。我们进一步展示了如何修改算法以说明外部偏差潜力的应用，并将其精度与使用层次量子主方程获得的结果进行了比较。我们的结果表明，IESH是在金属表面上对耦合电子核动力学建模的实用方法，尤其是用于高能散射事件。
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the nonadiabatic effects of electron-hole pair excitations on molecular dynamics. Here we present a transparent, reliable, and efficient implementation of IESH, demonstrating its ability to predict scattering and desorption probabilities across a variety of systems, ranging from model Hamiltonians to full dimensional atomistic systems. We further show how the algorithm can be modified to account for the application of an external bias potential, comparing its accuracy to results obtained using the hierarchical quantum master equation. Our results show that IESH is a practical method for modelling coupled electron-nuclear dynamics at metal surfaces, especially for highly energetic scattering events.
