To gain atomistic insight into charge carrier relaxation of modern-day nanomaterials, we perform nonadiabatic molecular dynamics (NAMD) simulation coupled with density functional theory as implemented in VASP. For the insightful understanding of electron/hole transfer and electron-hole recombination dynamics, here we calculate the nonadiabatic coupling between the energy states, pure dephasing time and the electron-phonon coupling. Using this level of calculation, we wish to calculate more physical characteristics of charge carriers and explore various applications in the area of photovoltaics and photocatalytics.