We present the results of extensive ab initio simulations for phosphorus clustering and diffusion in silicon and the application of these results in a state-of-the-art process simulator. The specific defects and the parameters that are investigated are selected according to the needs of diffusion and activation models, taking into account the availability of experimental data, the capabilities of current ab initio methods and the requirements for advanced technology development. The calculated formation energies, binding energies and migration barriers are used to determine a good starting point for the calibration of a new charged cluster model implemented in the process simulator. The defect species V, I, P, PV, PI, PI2, P2, P2V, P2I, P3, P3V, P3I and P4V are considered in all relevant charge states. The ab initio results are discussed as well as the transfer of this information into the process simulation model and the impact on model quality.