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Open-shell systems such as magnetic molecules or defects with a tripletground state are challenging to describe in electronic structure methods, butare of great interest for quantum information applications. We demonstrate aspin-flip approach within the Bethe-Salpeter equation to calculate ground andexcited states of open-shell molecules and defected solids. The approach worksin periodic boundary conditions without any need for embedding or selection ofa subspace. Our benchmark results for the torsion potential-energy surface ofethylene and the optical excitations of the diamond NV$^{-}$ center showexcellent agreement with the literature, and a low or moderate level of spincontamination.

Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids