Limits and Performance of the calculation of magnetic anisotropy energy from first-principles DFT calculations

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During the last few years we have shown that our first-principles density functional theory (DFT) approach is able to predict the magnetic anisotropy parameters accurately for many single molecule magnets with different transition metal ions (Mn12-ac, Mn10-cluster, Fe4-star, Mn9-cluster). However there are still cases (several monomers, Fe8) where the magnetic anisotropy is underestimated by about a factor of two from DFT. We plan to investigate the limitations and performance of our computational approach by systematic studies of a broad class of monomers, dimers and larger transition metal complexes.