Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Zero-field Splitting 100%
• Complete Active Space Self-consistent Field (CASSCF) 50%
• Single-molecule Magnets 50%
• Prediction Accuracy 25%
• Multiconfigurational 25%
• Magnetic Properties 25%
• Quantum Computing 25%
• Self-consistent Field Theory 25%
• Density Functional Calculations 25%
• Molecular Properties 25%
• Active Space 25%
• Electron Paramagnetic Resonance Spectra 25%
• Open-shell Species 25%
• Spin-orbit 25%
• Multireference Perturbation Theory 25%
• Field Yield 25%
• Zero-field Splitting Parameters 25%
• Compressed States 25%

Chemistry

• Density Functional Theory 100%
• Zero Field Splitting 100%
• CASSCF Calculation 50%
• EPR Spectroscopy 25%
• k·p perturbation theory 25%
• Magnetic Property 25%
• Field Theory 25%
• Molecular Property 25%
• Perturbation Theory 25%
• Density Functional Theory 25%