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Breakdown of the Broken-Symmetry Approach to Magnetic Exchange Coupling

Why the broken-symmetry single-determinant method for computing Heisenberg exchange parameters J fails for covalent magnetic systems, demonstrated on an exactly solvable three-site Hubbard model against full configuration interaction, and a minimal multiconfigurational extension that repairs it.

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Breakdown of broken-symmetry approach to exchange interaction Naoya Iwahara,1, 2, a) Zhishuo

The paper proves that the broken-symmetry (BS) approach, the standard tool for extracting Heisenberg exchange coupling parameters J from the energy difference between high-spin and low-spin states (u…