J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility

Abstract

The field of molecular magnetism has attracted significant interest owing to the rising need to miniaturize magnets. Advances in this field require a deep understanding of the electronic structure of magnets, and computational approaches have played a key role in pushing the limits further (Neese, 2009). A deep understanding of the magnetic properties not only helps in making magnets smaller, but has also been instrumental for reasoning about the structure of systems that are difficult to crystallise, and about intermediate states during catalytic processes (Krewald et al., 2016).