scholarly journals Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics

2014 ◽  
Vol 141 (13) ◽  
pp. 134102 ◽  
Author(s):  
Tomáš Zimmermann ◽  
Jiří Vaníček
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Computing Time ◽  
Time Resolved ◽  
Surface Hopping ◽  
Semiclassical Method

scholarly journals On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

2018 ◽  
Vol 149 (24) ◽  
pp. 244115 ◽  
Author(s):  
Tomislav Begušić ◽  
Julien Roulet ◽  
Jiří Vaníček
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Time Resolved

Ab Initio Quasiclassical Simulation of Femtosecond Time-Resolved Two-Dimensional Electronic Spectra of Pyrazine

2021 ◽  
pp. 11736-11744
Author(s):  
Xiang Huang ◽  
Weiwei Xie ◽  
Nađa Došlić ◽  
Maxim F. Gelin ◽  
Wolfgang Domcke
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Two Dimensional ◽  
Time Resolved

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping

2011 ◽  
Vol 115 (16) ◽  
pp. 3755-3765 ◽  
Author(s):  
Roland Mitrić ◽  
Jens Petersen ◽  
Matthias Wohlgemuth ◽  
Ute Werner ◽  
Vlasta Bonačić-Koutecký ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Time Resolved ◽  
Surface Hopping

Ab initio calculations of electronic spectra of H2S and H2S2

1997 ◽  
Vol 214 (1) ◽  
pp. 81-89 ◽  
Author(s):  
Marjorie Pericou-Cayere ◽  
Michel Gelize ◽  
Alain Dargelos
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Spectra

Ab Initio Calculation of the Vibrational and Electronic Spectra oftrans- andcis-Azobenzene

2003 ◽  
Vol 125 (32) ◽  
pp. 9821-9827 ◽  
Author(s):  
Heike Fliegl ◽  
Andreas Köhn ◽  
Christof Hättig ◽  
Reinhart Ahlrichs
Keyword(s):  
Ab Initio ◽  
Electronic Spectra ◽  
Ab Initio Calculation
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