Mixed quantum-classical equilibrium: Surface hopping

2008 ◽  
Vol 129 (4) ◽  
pp. 044104 ◽  
Author(s):  
J. R. Schmidt ◽  
Priya V. Parandekar ◽  
John C. Tully
Keyword(s):  
Surface Hopping ◽  
Classical Equilibrium ◽  
Equilibrium Surface

Mixed quantum-classical equilibrium in global flux surface hopping

2015 ◽  
Vol 142 (22) ◽  
pp. 224102 ◽  
Author(s):  
Andrew E. Sifain ◽  
Linjun Wang ◽  
Oleg V. Prezhdo
Keyword(s):  
Surface Hopping ◽  
Flux Surface ◽  
Classical Equilibrium

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

New energy-based decoherence correction approaches for trajectory surface hopping

2020 ◽  
Vol 33 (5) ◽  
pp. 603-612
Author(s):  
Bing-yang Xiao ◽  
Jia-bo Xu ◽  
Lin-jun Wang
Keyword(s):  
Surface Hopping ◽  
New Energy

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
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