[QE-users] Electron spin-spin interactions

[Ken Sharman]

Dear users,

I am studying point defects in hBN using Quantum ESPRESSO. It is not clear if electron spin-spin interactions are typically/can be included in DFT calculations. I understand that spin-orbit interactions can be included in the calculation by performing a noncollinear calculation. I have also found some papers which discuss zero-field splitting but cannot find much information about magnetic dipole-dipole interactions. It would make sense to me if the interaction was included in the function, but it appears that only the Coulomb interaction is considered (I am using the HSE functional). Perhaps spin-polarized calculations somehow include the spin-spin interaction? Any thoughts would be greatly appreciated.

Ken Sharman
Master Student
University of Calgary
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