Conical Intersection-Driven Photochemical Processes
摘要
The global switching (GS) on-the-fly trajectory surface hopping (TSH) molecular dynamic method are applied for conical intersection driven photochemical and photophysical processes which are involving in the electronic photoexcitation. GS-TSH nonadiabatic molecular dynamic simulation is demonstrated for performing full dimensional calculation on on-the-fly TDDFT potential energy surfaces for as large as the retinal protonated Schiff-base including 63 atoms.