Ab Initio EPR Spectroscopy

Learn ab initio electron paramagnetic resonance (EPR) spectroscopy methods through this 57-minute lecture by Davide Ceresoli from Materials Cloud. Explore the theoretical foundations and computational approaches for calculating EPR parameters from first principles using quantum mechanical methods. Discover how density functional theory and other ab initio techniques can predict EPR spectra, g-tensors, and hyperfine coupling constants for paramagnetic systems. Gain insights into the practical implementation of these computational methods for studying electronic structure and magnetic properties of materials containing unpaired electrons. Understand the connection between theoretical calculations and experimental EPR measurements, enabling better interpretation of spectroscopic data and prediction of magnetic behavior in various chemical and materials science applications.