Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

2002 ◽  
Vol 116 (13) ◽  
pp. 5424-5431 ◽  
Author(s):  
Ahren W. Jasper ◽  
Samuel N. Stechmann ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Transitions ◽  
Surface Hopping ◽  
Time Uncertainty

Understanding the Surface Hopping View of Electronic Transitions and Decoherence

2016 ◽  
Vol 67 (1) ◽  
pp. 387-417 ◽  
Author(s):  
Joseph E. Subotnik ◽  
Amber Jain ◽  
Brian Landry ◽  
Andrew Petit ◽  
Wenjun Ouyang ◽  
...  
Keyword(s):  
Electronic Transitions ◽  
Surface Hopping

The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations

2001 ◽  
Vol 115 (4) ◽  
pp. 1804-1816 ◽  
Author(s):  
Ahren W. Jasper ◽  
Michael D. Hack ◽  
Donald G. Truhlar
Keyword(s):  
Electronic Transitions ◽  
Surface Hopping

Classical and nonclassical effects in surface hopping methodology for simulating coupled electronic-nuclear dynamics

2020 ◽  
Vol 221 ◽  
pp. 449-477 ◽  
Author(s):  
Craig C. Martens
Keyword(s):  
Molecular Dynamics ◽  
Chem Phys ◽  
Electronic Transitions ◽  
Quantum Trajectory ◽  
Nuclear Dynamics ◽  
Surface Hopping ◽  
Alternative Approaches ◽  
Classical Behavior

In this paper, we analyze the detailed quantum-classical behavior of two alternative approaches to simulating molecular dynamics with electronic transitions: the popular fewest switches surface hopping (FSSH) method, introduced by Tully in 1990 [Tully, J. Chem. Phys., 1990, 93, 1061] and our recently developed quantum trajectory surface hopping (QTSH) method [Martens, J. Phys. Chem. A, 2019, 123, 1110].

3d-4s and 3d-4p electronic transitions in M2+ : NaF AND M2+ : KMgF3 (Μ = V, Cr, and Mn). Results of a cluster-model calculation

1987 ◽  
Vol 84 ◽  
pp. 855-861 ◽  
Author(s):  
M. Flórez ◽  
M. Bermejo ◽  
V. Luaña ◽  
E. Francisco ◽  
J.M. Recio ◽  
...  
Keyword(s):  
Model Calculation ◽  
Cluster Model ◽  
Electronic Transitions
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