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We propose a method for the evaluation of magnetic exchange couplings basedon noncollinear spin-density functional calculations. The method employs thesecond derivative of the total Kohn-Sham energy of a single reference state, incontrast to approximations based on Kohn-Sham total energy differences. Theadvantage of our approach is twofold: It provides a physically motivatedpicture of the transition from a low-spin to a high-spin state, and it utilizesa perturbation scheme for the evaluation of magnetic exchange couplings. Thelatter simplifies the way these parameters are predicted usingfirst-principles: It avoids the non-trivial search for different spin-statesthat needs to be carried out in energy difference methods and it opens thepossibility of "black-boxifying" the extraction of exchange couplings fromdensity functional theory calculations. We present proof of conceptcalculations of magnetic exchange couplings in the H--He--H model system and inan oxovanadium bimetallic complex where the results can be intuitivelyrationalized.

Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory