“…For example, DFT can be used to compare the ground-state energies of different atom configurations or charges in different locations in a crystal lattice, but it does not tell how transitions between these states or locations occur. In TD-DFT, on the contrary, also the energy of the intermediate, non-equilibrium configurations through which the system evolves during the transitions from the initial to the final state are calculated, and based on the obtained energy landscape, the energetically most favorable path can be concluded 15,133,162 . This method, however, is costly computationally since many trajectories with slightly different initial states need to be calculated to collect enough statistics to accurately determine the reaction pathway 162 .…”