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Qualitatively incorrect results are obtained for the Mn dimer in densityfunctional theory calculations using the generalized gradient approximation(GGA) and similar results are obtained from local density and meta-GGAfunctionals. The coupling is predicted to be ferromagnetic rather thanantiferromagnetic and the bond between the atoms is predicted to be an order ofmagnitude too strong and about an {\AA}ngstr{\o}m too short. Explicit,self-interaction correction (SIC) applied to a commonly used GGA energyfunctional, however, provides close agreement with both experimental data andhigh-level, multi-reference wave function calculations. These results show thatthe failure is not due to strong correlation but rather the single electronself-interaction that is necessarily introduced in estimates of the classicalCoulomb and exchange-correlation energy when only the total electron density isused as input. The corrected functional depends explicitly on the orbitaldensities and can, therefore, avoid the introduction of self-Coulombinteraction. The error arises because of over-stabilization of bonding$d$-states in the minority spin channel resulting from an overestimate of the$d$-electron self-interaction in the semi-local exchange-correlationfunctionals. Since the computational effort in the self-interaction correctedcalculations scales with system size in the same way as for regular semi-localfunctional calculations, this approach provides a way to calculate propertiesof Mn nanoclusters as well as biomolecules and extended solids where Mn dimersand larger cluster are present, while multi-reference wave functioncalculations can only be applied to small systems.

Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied