Surface Hopping Dynamics with DFT Excited States

摘要: Nonadiabatic dynamics simulation of electronically-excited states has been a research area fundamental importance, providing support for spectroscopy, explaining photoinduced processes, and predicting new phenomena in variety specialties, from basic physical-chemistry, through molecular biology, to materials engineering. The demands the field, however, are quickly growing, development surface hopping based on density functional theory (SH/DFT) major advance field. In this contribution, approach, methods computation excited DFT, connection between these methodologies, their diverse implementations reviewed. shortcomings critically addressed number case studies fields surveyed.