Point defect research has recently gained remarkable momentum thanks to certain point defects’ outstanding potential in room temperature qubit and single photon emitter applications. Theoretical studies in this field often use ab initio and model Hamiltonian based methods to describe the electronic structure and spin dynamics of point defect qubits. In my talk, I briefly summarize some of our recent methodological achievements that allowed us to carry out predictive spin dynamic simulations for qubit applications. As an example, I present our results for the dynamic nuclear polarization process of nitrogen-vacancy (NV) center and divacancy qubits, which are important steps toward realizing sensitivity enhanced nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) experiments.