Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone

2011 ◽  
Vol 115 (9) ◽  
pp. 1547-1555 ◽  
Author(s):  
Ganglong Cui ◽  
Weihai Fang
Keyword(s):  
Ab Initio ◽  
Internal Conversion ◽  
Surface Hopping

Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study

2007 ◽  
Vol 127 (23) ◽  
pp. 234303 ◽  
Author(s):  
Ivana Antol ◽  
Mirjana Eckert-Maksić ◽  
Mario Barbatti ◽  
Hans Lischka
Keyword(s):  
Ab Initio ◽  
Surface Hopping

scholarly journals Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2

2017 ◽  
Vol 683 ◽  
pp. 383-388 ◽  
Author(s):  
Darren Bellshaw ◽  
Daniel A. Horke ◽  
Adam D. Smith ◽  
Hannah M. Watts ◽  
Edward Jager ◽  
...  
Keyword(s):  
Ab Initio ◽  
Surface Hopping

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

2007 ◽  
Vol 190 (2-3) ◽  
pp. 228-240 ◽  
Author(s):  
Mario Barbatti ◽  
Giovanni Granucci ◽  
Maurizio Persico ◽  
Matthias Ruckenbauer ◽  
Mario Vazdar ◽  
...  
Keyword(s):  
Ab Initio ◽  
Program System ◽  
Surface Hopping ◽  
Ab Initio Simulation

scholarly journals Highly efficient surface hopping dynamics using a linear vibronic coupling model

2019 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Felix Plasser ◽  
Sandra Gómez ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Internal Conversion ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Highly Efficient ◽  
Dynamics Simulations

A highly efficient protocol for performing nonadiabatic dynamics simulations is implemented and applied to ultrafast internal conversion and intersystem crossing in various molecules.

Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment – First Experiences

2007 ◽  
pp. 281-294 ◽  
Author(s):  
Matthias Ruckenbauer ◽  
Ivona Brandic ◽  
Siegfried Benkner ◽  
Wilfried Gansterer ◽  
Osvaldo Gervasi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Grid Environment ◽  
Surface Hopping ◽  
Dynamics Calculation
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