基于动态轨迹统计分析的有效势重构
介观与纳米尺度物理
2020-02-28 v1 材料科学
计算物理
摘要
微观方法的广泛采用正产生关于表面及开放体积中单个原子、分子和粒子的原子与介观尺度动力学的丰富信息。对此类数据的分析需要统计框架，以将观测到的动态行为转换为材料的有效性质。在此我们发展了一种从观测轨迹随机重构有效作用势的方法。以石墨烯中的硅空位缺陷为模型，我们发展了从计算的原子位移重构自由能景观的统计框架。
引用
@article{arxiv.2002.12193,
title = {Reconstruction of effective potential from statistical analysis of dynamic trajectories},
author = {Ali Yousefzadi Nobakht and Ondrej Dyck and David B. Lingerfelt and Feng Bao and Maxim Ziatdinov and Artem Maksov and Bobby G. Sumpter and Richard Archibald and Stephen Jesse and Sergei V. Kalinin and Kody J. H. Law},
journal= {arXiv preprint arXiv:2002.12193},
year = {2020}
}
备注
12 pages, 5 figures. This manuscript is a part of update to previous work (arXiv:1804.03729v1) authors found some of the analysis in the previous work to be not accurate and this manuscript is a partial update to that work