将\textit{ab initio}等离子体表面模拟扩展到实验相关尺度
Extending \textit{ab initio} plasma-surface simulations to experimentally relevant scales
摘要：
低温等离子体与固体界面处的物理过程极其复杂。它们涉及等离子体中的大量基本过程，固体中以及界面上的电荷，动量和能量转移。在大多数等离子体模拟这些表面过程被忽略或处理通过唯象参数。然而，这些参数仅在某些情况下是已知的，因此这种方法非常不准确并且不具有预测能力。因此，非常需要改进。在本文中，我们简要地总结了相关的理论方法，从固体和表面物理，能够有助于改善模拟等离子体表面相互作用在不久的将来。完整的\textit{ab initio}量子模拟仅适用于极短的时间和/或小的系统尺寸。当电子量子效应不被明确处理时，实现了实质性的简化。然后到达半经典的分子动力学（MD）模拟的重粒子，已成为主要的主力在表面科学模拟。在许多情况下，使用微观建立的势和力场作为输入，这些MD模拟接近\textit{ab initio}模拟的质量。然而，尽管它们的简化性质，这些模拟需要的时间步长是一个飞秒或以下的顺序，使其无法达到实验相关的分钟尺度。为了在不损害模拟的第一性原理特征的情况下弥合长度和时间尺度上的这一差距，在表面科学中已经提出了许多物理和计算策略。本文简要介绍了不同的方法和它们的基本物理思想，并比较了它们的优缺点。
英文摘要：
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the interface. In the majority of plasma simulations these surface processes are either neglected or treated via phenomenological parameters. However, those parameters are known only in some cases, so such an approach is very inaccurate and does not have predictive capability. Therefore, improvements are highly needed. In this paper we briefly summarize relevant theoretical methods from solid state and surface physics that are able to contribute to an improved simulation of plasma-surface interaction in the near future. Full \textit{ab initio} quantum simulations are feasible only for extremely short times and/or small system sizes. A substantial simplification is achieved when electronic quantum effects are not treated explicitly. Then one arrives at semi-classical molecular dynamics (MD) simulations for the heavy particles that have become the main workhorse in surface science simulations. Using microscopically founded potentials and force fields as an input, these MD simulations approach the quality of \textit{ab initio} simulations, in many cases. However, despite their simplified nature, these simulations require a time step that is of the order or below one femtosecond making it prohibitive to reach experimentally relevant scales of minutes. To bridge this gap in length and time scales without compromising the first principles character of the simulations, many physical and computational strategies have been put forward in surface science. This paper presents a brief overview on different methods and their underlying physical ideas, and we compare their strengths and weaknesses.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
