Automated computational workflows for muon spin spectroscopy

Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides advantages in cases of strong incoherent scattering or neutron absorption. By integrating computational methods (DFT+μ), the microscopic interactions driving the observed signals can be precisely quantified, enhancing the technique's predictive power. We present a set of efficient algorithms and workflows - implemented in the AiiDA framework - that automate the DFT+μ procedure, where the muon is treated as a hydrogen impurity within the density functional theory framework. Our approach automates the identification of muon stopping sites, dipolar interactions, and hyperfine interactions. In this record we share the result of our calculations on well-known compounds, to demonstrate the accuracy and ease of use of our protocol.

μ子自旋旋转与弛豫谱学（Muon spin rotation and relaxation spectroscopy）是研究磁性材料的强大表征工具，可提供局域探测手段，作为散射类表征技术的补充，并在强非相干散射或中子吸收场景中具备独特优势。通过集成DFT+μ计算方法，可精准量化驱动观测信号的微观相互作用，进而提升该技术的预测能力。我们提出了一套基于AiiDA框架（AiiDA framework）实现的高效算法与工作流，可自动化完成DFT+μ计算流程——该流程在密度泛函理论框架下将μ子视为氢杂质进行处理。本方案可自动识别μ子终止位点、偶极相互作用与超精细相互作用。在本数据集中，我们共享了针对经典化合物的计算结果，以展示该流程的准确性与易用性。