scholarly journals Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping

2016 ◽  
Vol 144 (21) ◽  
pp. 211102 ◽  
Author(s):  
Andrew E. Sifain ◽  
Linjun Wang ◽  
Oleg V. Prezhdo
Keyword(s):  
Detailed Balance ◽  
Electronic Transitions ◽  
Proper Treatment ◽  
Surface Hopping

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].

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