Real-Time Dynamics and Conical Intersections

Details Real-Time Dynamics and Conical Intersections Real-Time Dynamics and Conical Intersections

2011-02-09

arxiv.org/abs/1102.1849v1

Physics

Condensed Matter

Other Condensed Matter

26 pages, 7 figures, book chapter for the second edition of the book entitled " Time-Dependent-Density-Functional-Theory" by T

Scientific paper

This book chapter is a general introduction to photo-dynamics. An outlined structure to the theoretical studies on classical/quantum/mixed dynamics were described from the literature point of view. Such methods get constrained for the practical applications due to parametrizations/computational cost. As an alternate TDDFT-based dynamics studies are promising. we have shown that the TDDFT calculations could be as accurate as high quality monte-carlo calculations and the reliability of the TDDFT calculations for locating the conical intersection through the simple ring-opening reaction of oxirane. Pros and cons of TDDFT for photo-dynamics calculations have been presented for the development of this fast evolving field.

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