A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic Orbitals

2017 ◽  
Vol 13 (6) ◽  
pp. 2430-2439 ◽  
Author(s):  
Wenjie Dou ◽  
Joseph E. Subotnik
Keyword(s):  
Metal Surfaces ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping

Nonadiabatic dynamics at metal surfaces: Independent-electron surface hopping

2009 ◽  
Vol 130 (17) ◽  
pp. 174107 ◽  
Author(s):  
Neil Shenvi ◽  
Sharani Roy ◽  
John C. Tully
Keyword(s):  
Metal Surfaces ◽  
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.

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