Real-Time Dynamics and Conical Intersections

TL;DR

This chapter introduces photo-dynamics, discusses theoretical methods including TDDFT, and demonstrates TDDFT's effectiveness in locating conical intersections, highlighting its potential as a practical alternative to more computationally intensive methods.

Contribution

The paper shows that TDDFT can accurately locate conical intersections, offering a promising, computationally efficient approach for photo-dynamics studies.

Findings

TDDFT matches high-quality Monte Carlo accuracy in locating conical intersections.

TDDFT is effective for studying the simple ring-opening reaction of oxirane.

Pros and cons of TDDFT are discussed for future development.

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.