CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian

Ma, Qianli (Kyle); Bai, Xiaojian; Feng, Erxi; Zhang, Guannan; Cao, Huibo

doi:10.1107/s1600576723005897

CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian

Journal Article · Fri Jul 28 00:00:00 EDT 2023 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/s1600576723005897· OSTI ID:2000396

Ma, Qianli (Kyle) ^[1]; Bai, Xiaojian ^[2]; Feng, Erxi ^[1]; ^[1]; ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Louisiana State Univ., Baton Rouge, LA (United States)

A new approach to the fast optimization of crystal electric field (CEF) parameters to fit experimental data is presented. This approach is implemented in a lightweight Python-based program, CrysFieldExplorer. The main novelty of the method is the development of a unique loss function, referred to as the spectrum characteristic loss (L_Spectrum), which is based on the characteristic polynomial of the Hamiltonian matrix. Particle swarm optimization and a covariance matrix adaptation evolution strategy are used to find the minimum of the total loss function. It is demonstrated that CrysFieldExplorer can perform direct fitting of CEF parameters to any experimental data such as a neutron spectrum, susceptibility or magnetization measurements etc. CrysFieldExplorer can handle a large number of non-zero CEF parameters and reveal multiple local and global minimum solutions. Crystal field theory, the loss function, and the implementation and limitations of the program are discussed within the context of two examples.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2000396

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 4 Vol. 56; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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