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Understanding the quantum dynamics of spin defects and their coherenceproperties requires accurate modeling of spin-spin interaction in solids andmolecules, for example by using spin Hamiltonians with parameters obtained fromfirst-principles calculations. We present a real-space approach based ondensity functional theory for the calculation of spin-Hamiltonian parameters,where only selected atoms are treated at the all-electron level, while the restof the system is described with the pseudopotential approximation. Our approachpermits calculations for systems containing more than 1000 atoms, asdemonstrated for defects in diamond and silicon carbide. We show that only asmall number of atoms surrounding the defect needs to be treated at theall-electron level, in order to obtain an overall all-electron accuracy forhyperfine and zero-field splitting tensors. We also present results forcoherence times, computed with the cluster correlation expansion method,highlighting the importance of accurate spin-Hamiltonian parameters forquantitative predictions of spin dynamics.

Spin-spin interactions in solids from mixed all-electron and pseudopotential calculations $-$ a path to screening materials for spin qubits