Xavier Rocquefelte

Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring Exchange

Abstract Chemists rationalize and design magnetic materials through structure-property relationships built on pairwise exchange couplings J, which energy-mapping methods now extract routinely from first principles. Yet whenever four magnetic centers close a loop, as in the CuO2 p...