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Dimers are the smallest chemical objects that show magnetic anisotropy. Wefocus on 3$d$ and 4$d$ transition metal dimers that have magnetic ground statesin most cases. Some of these magnetic dimers have a considerable barrieragainst re-orientation of their magnetization, the so-called magneticanisotropy energy, MAE. The height of this barrier is important fortechnological applications, as it determines, e.g., the stability ofinformation stored in magnetic memory devices. It can be estimated by means ofrelativistic density functional calculations. Our approach is based on afull-potential local-orbital method (FPLO) in a four-component Dirac-Kohn-Shamimplementation. Orbital polarization corrections to the local densityapproximation are employed. They are discussed in the broader context oforbital dependent density functionals. Ground state properties (spinmultiplicity, bond length, harmonic vibrational frequency, spin- and orbitalmagnetic moment, and MAE) of the 3$d$ and 4$d$ transition metal dimers areevaluated and compared with available experimental and theoretical data. Wefind exceptionally high values of MAE, close to 0.2 eV, for four particulardimers: Fe$_2$, Co$_2$, Ni$_2$, and Rh$_2$.

Transition metal dimers as potential molecular magnets: A challenge to computational chemistry