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Springer Verlag, Topics in current chemistry, p. 415-444, 2014

DOI: 10.1007/128_2014_605

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Surface Hopping Dynamics with DFT Excited States

Journal article published in 2014 by Mario Barbatti, Rachel Crespo-Otero ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

WOS:000361155700012 ; International audience ; Nonadiabatic dynamics simulation of electronically-excited states has been a research area of fundamental importance, providing support for spectroscopy, explaining photoinduced processes, and predicting new phenomena in a variety of specialties, from basic physical-chemistry, through molecular biology, to materials engineering. The demands in the field, however, are quickly growing, and the development of surface hopping based on density functional theory (SH/DFT) has been a major advance in the field. In this contribution, the surface hopping approach, the methods for computation of excited states based on DFT, the connection between these methodologies, and their diverse implementations are reviewed. The shortcomings of the methods are critically addressed and a number of case studies from diverse fields are surveyed.