论文标题
MUON停止站点的计算预测:一种新颖的静电方法
Computational Prediction of Muon Stopping Sites: a Novel Take on the Unperturbed Electrostatic Potential Method
论文作者
论文摘要
在Muon-Spin弛豫实验中找到MUON的停止位点是MUON光谱法的主要问题之一,在寻找此停止站点时,使用量子化学模拟的计算技术可能会提供极大的帮助。最彻底的方法将需要使用模拟(例如密度功能理论(DFT))来测试和优化多个可能的位点,从而考虑了添加的Muon对周围环境的影响。但是,这在计算上可能很昂贵,有时不必要。因此,在这项工作中,我们介绍了未扰动的静电方法(UEP)的软件实施,该方法用于在结晶材料中查找Muon停止位点的方法,该方法计算了结晶材料中静电电位的最小值,并估计依靠Muon的停止位点依赖于Muon的近似情况并没有影响其周围的存在。 UEP的主要假设之一是,MUON停止位点将是晶体材料中静电势最小值之一。在这方面,我们还提出了一些基于对称性的考虑因素,以了解晶体材料的静电电位的性能。特别是,哪些站点更可能是其最小值,以及为什么不受干扰的近似可能对它们足够健壮的原因。我们介绍了Python软件包Pymuon-suite及其提供的各种实用程序来促进这些计算,最后,我们通过一些选择的示例系统证明了该方法的有效性。
Finding the stopping site of the muon in a muon-spin relaxation experiment is one of the main problems of muon spectroscopy, and computational techniques that make use of quantum chemistry simulations can be of great help when looking for this stopping site. The most thorough approach would require the use of simulations - such as Density Functional Theory (DFT)- to test and optimise multiple possible sites, accounting for the effect that the added muon has on its surroundings. However, this can be computationally expensive and sometimes unnecessary. Hence, in this work we present a software implementation of the Unperturbed Electrostatic Method (UEP), which is an approach used for finding the muon stopping site in crystalline materials that calculates the minima of the electrostatic potential in the crystalline material, and estimates the stopping site of the muon relying on the approximation that the muon presence does not significantly affect its surroundings. One of the main assumptions of the UEP is that the muon stopping site will be one of the electrostatic potential minima in the crystalline material. In this regard, we also propose some symmetry-based considerations about the properties of the electrostatic potential of the crystalline material. In particular, which sites are more likely to be its minima and why the unperturbed approximation may be sufficiently robust for them. We introduce the Python software package pymuon-suite and the various utilities it provides to facilitate these calculations, and finally, we demonstrate the effectiveness of the method with some chosen example systems.