Real-Time Dynamics and Conical Intersections
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.
Cite
@article{arxiv.1102.1849,
title = {Real-Time Dynamics and Conical Intersections},
author = {Mark Earl Casida and Bhaarathi Natarajan and Thierry Deutsch},
journal= {arXiv preprint arXiv:1102.1849},
year = {2015}
}
Comments
26 pages, 7 figures, book chapter for the second edition of the book entitled " Time-Dependent-Density-Functional-Theory" by TDDFT experts from Springer