<i>PyCrystalField</i>: software for calculation, analysis and fitting of crystal electric field Hamiltonians
Allen Scheie
Abstract
PyCrystalField is a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian ab initio from a point charge model for any transition or rare earth ion in either the J basis or the LS basis, perform symmetry analysis to identify nonzero CEF parameters, calculate the energy spectrum and observables such as neutron spectrum and magnetization, and fit CEF Hamiltonians to any experimental data. The theory, implementation and examples of its use are discussed.
Topics & Concepts
Hamiltonian (control theory)PhysicsObservablePython (programming language)Ab initioIonElectric fieldTheoretical physicsStatistical physicsQuantum mechanicsComputer scienceMathematicsMathematical optimizationOperating systemHigh-pressure geophysics and materialsAdvanced Condensed Matter PhysicsAdvanced Chemical Physics Studies