scholarly journals Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics

2016 ◽  
Vol 145 (12) ◽  
pp. 124109 ◽  
Author(s):  
Jianfeng Lu ◽  
Zhennan Zhou
Keyword(s):  
Gaussian Approximation ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping

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.

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

2001 ◽  
Vol 115 (3) ◽  
pp. 1172-1186 ◽  
Author(s):  
Michael D. Hack ◽  
Amanda M. Wensmann ◽  
Donald G. Truhlar ◽  
M. Ben-Nun ◽  
Todd J. Martı́nez
Keyword(s):  
Quantum Mechanics ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Multiple Spawning

Stationary phase surface hopping for nonadiabatic dynamics: Two‐state systems

1994 ◽  
Vol 100 (7) ◽  
pp. 4835-4847 ◽  
Author(s):  
Frank Webster ◽  
E. T. Wang ◽  
P. J. Rossky ◽  
R. A. Friesner
Keyword(s):  
Stationary Phase ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Phase Surface
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