Real-Time Dynamics and Conical Intersections
arXiv:1102.1849 · doi:10.1007/978-3-642-23518-4_14
Abstract
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.
26 pages, 7 figures, book chapter for the second edition of the book entitled " Time-Dependent-Density-Functional-Theory" by TDDFT experts from Springer