Magnetic Exchange Couplings from Local Spin Analysis

We propose a method to calculate the magnetic exchange coupling parameters in transition metal complexes from a single spin-configuration. Our method uses constraint density functional theory and a local spin population analysis in combination to a non spin formalism to effectively extract the magnetic exchange parameter from the derivative of the electronic energy and spin pair correlation values. We show proof-of-concept calculations on the H-He-H systems and small transition metal complexes.