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The decoherence of point defect qubits is often governed by the electronspin-nuclear spin hyperfine interaction that can be parameterized by using abinito calculations in principle. So far most of the theoretical works havefocused on the hyperfine interaction of the closest nuclear spins, while theaccuracy of the predictions for distinct nuclear spins is barely discussed. Wedemonstrate for the case of the NV center in diamond that the absolute relativeerror of the computed hyperfine parameters can exceed 100\% in VASP for weaklycoupled nuclear spins. To overcome this issue, we implement an alternativemethod and report on significantly improved hyperfine values with $O$(1\%)relative mean error at all distances. The provided accurate hyperfine data forthe NV center enables high-precision simulation of NV quantum nodes for quantuminformation processing and positioning of nuclear spins by comparingexperimental and theoretical hyperfine data.

Accurate Hyperfine Tensors for Solid State Quantum Applications: Case of the NV Center in Diamond