scholarly journals Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

2020 ◽  
Vol 153 (7) ◽  
pp. 074116
Author(s):  
E. V. Stolyarov ◽  
A. J. White ◽  
D. Mozyrsky
Keyword(s):  
Detailed Balance ◽  
Classical Approach ◽  
Nuclear Dynamics ◽  
Surface Hopping

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

2011 ◽  
Vol 134 (2) ◽  
pp. 024102 ◽  
Author(s):  
Sean A. Fischer ◽  
Bradley F. Habenicht ◽  
Angeline B. Madrid ◽  
Walter R. Duncan ◽  
Oleg V. Prezhdo
Keyword(s):  
Time Dependent ◽  
Nuclear Dynamics ◽  
Surface Hopping

scholarly journals Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

2015 ◽  
Vol 142 (10) ◽  
pp. 104307 ◽  
Author(s):  
Andrey K. Belyaev ◽  
Wolfgang Domcke ◽  
Caroline Lasser ◽  
Giulio Trigila
Keyword(s):  
Classical Trajectory ◽  
Nuclear Dynamics ◽  
Surface Hopping ◽  
Trajectory Calculations

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].

Dielectronic Recombination in the Average-Atom Model

1988 ◽  
Vol 102 ◽  
pp. 215
Author(s):  
R.M. More ◽  
G.B. Zimmerman ◽  
Z. Zinamon
Keyword(s):  
Detailed Balance ◽  
Systematic Errors ◽  
Dielectronic Recombination ◽  
Rate Equations ◽  
Strong Correlations ◽  
Dense Plasmas ◽  
Atom Model ◽  
New Feature ◽  
Average Atom Model ◽  
Attachment Process

Autoionization and dielectronic attachment are usually omitted from rate equations for the non–LTE average–atom model, causing systematic errors in predicted ionization states and electronic populations for atoms in hot dense plasmas produced by laser irradiation of solid targets. We formulate a method by which dielectronic recombination can be included in average–atom calculations without conflict with the principle of detailed balance. The essential new feature in this extended average atom model is a treatment of strong correlations of electron populations induced by the dielectronic attachment process.

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