Fig. 4: Absolute relative error of the theoretical values as a function of the Fermi contact contribution to the computed hyperfine parameter.
From: Accurate hyperfine tensors for solid state quantum applications: case of the NV center in diamond
The theoretical values are obtained by using HSE06 functional and 1728 atom supercell. Green, blue, and red columns depict the absolute relative error (ARE) values corresponding to data sets I, II, and III, respectively.
