scholarly journals Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics

2020 ◽  
Vol 16 (5) ◽  
pp. 2883-2895 ◽  
Author(s):  
Xing Gao ◽  
Maximilian A. C. Saller ◽  
Yudan Liu ◽  
Aaron Kelly ◽  
Jeremy O. Richardson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nonadiabatic Molecular Dynamics ◽  
Hamiltonian Methods

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

scholarly journals Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics

2020 ◽  
Vol 2 (4) ◽  
Author(s):  
R. A. Davis ◽  
W. A. Angermeier ◽  
R. K. T. Hermsmeier ◽  
T. G. White
Keyword(s):  
Molecular Dynamics ◽  
Ionized Plasmas ◽  
Nonadiabatic Molecular Dynamics

Electron–Phonon Relaxation at Au/Ti Interfaces Is Robust to Alloying: Ab Initio Nonadiabatic Molecular Dynamics

2019 ◽  
Vol 123 (37) ◽  
pp. 22842-22850 ◽  
Author(s):  
Yi-Siang Wang ◽  
Xin Zhou ◽  
John A. Tomko ◽  
Ashutosh Giri ◽  
Patrick E. Hopkins ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Nonadiabatic Molecular Dynamics
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