scholarly journals Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix ensemble formalism

2019 ◽  
Vol 99 (22) ◽  
Author(s):  
Jun Kang ◽  
Lin-Wang Wang
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Detailed Balance ◽  
Nonadiabatic Molecular Dynamics ◽  
Matrix Ensemble ◽  
Ensemble Formalism

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

scholarly journals Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning

2017 ◽  
Vol 39 (6) ◽  
pp. C466-C480 ◽  
Author(s):  
Purnima Ghale ◽  
Matthew P. Kroonblawd ◽  
Sue Mniszewski ◽  
Christian F. A. Negre ◽  
Robert Pavel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Matrix ◽  
Parallel Computation ◽  
Graph Partitioning
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