Fig. 1: Enforcement of the piecewise linearity. | npj Computational Materials

Fig. 1: Enforcement of the piecewise linearity.

From: Hubbard U through polaronic defect states

Fig. 1

Energy levels \({\epsilon }_{{{{\rm{p}}}}}^{U}(+1)\) and \({\epsilon }_{{{{\rm{p}}}}}^{U}(0)\) as a function of U for the self-trapped hole in MgO. The defect levels are identified by their respective charge. The value Uk is found such that \({\epsilon }_{{{{\rm{p}}}}}^{{U}_{{{{\rm{k}}}}}}(+1)={\epsilon }_{{{{\rm{p}}}}}^{{U}_{{{{\rm{k}}}}}}(0)\).

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