CrysFieldExplorer: a software for rapid optimization of crystal field Hamiltonian
arXiv (Cornell University)(2023)
摘要
We present a new lite python-based program, CrysFieldExplorer, for fast optimizing crystal electric field (CEF) parameters to fit experimental data. The main novelty of CrysFieldExplorer is the development of a unique loss function, referred to as the Spectrum-Characteristic Loss ($L_{\text{Spectrum}}$), which is defined based on the characteristic polynomial of the Hamiltonian matrix. Particle Swarm Optimization and Covariance matrix adaptation evolution strategy are used to find the minimum of the total loss function. We demonstrate that CrysFieldExplorer can performs direct fitting of CEF parameters to any experimental data such as neutron spectrum, susceptibility, magnetizations etc. CrysFieldExplorer can handle a large amount of none-zero CEF parameters and reveal multiple local and global minimum solutions. Detailed crystal field theory, description of the loss function, implementation and limit of the program are discussed within context of two examples.
更多查看译文
关键词
crystal crysfieldexplorer,rapid optimization
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要