This paper investigates the accuracy of computed hyperfine parameters for the nitrogen-vacancy (NV) center in diamond, crucial for quantum computing applications. The authors demonstrate that standard first-principles methods yield significant errors (over 100% relative error) for distant nuclear spins. To address this, they implement a real-space integration method, significantly improving accuracy to a mean absolute relative error of 1% at all distances. This improved accuracy enables high-precision simulations of NV quantum nodes and precise nuclear spin positioning.

István Takács, Viktor Ivády