Hyperspherical coordinates for molecular dynamics by the method of trees and the mapping of potential energy surfaces for triatomic systems

1986 ◽  
Vol 85 (3) ◽  
pp. 1362-1375 ◽  
Author(s):  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Gaia Grossi
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

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.

Potential energy surfaces in hyperspherical coordinates: AB initio kinetic paths for the O(3P)+H2 reaction

1989 ◽  
Vol 162 (3) ◽  
pp. 179-184 ◽  
Author(s):  
V. Aquilanti ◽  
S. Cavalli ◽  
G. Grossi ◽  
V. Pellizzari ◽  
M. Rosi ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

2007 ◽  
Vol 107 (11) ◽  
pp. 2120-2132 ◽  
Author(s):  
Diogo A. R. S. Latino ◽  
Filomena F. M. Freitas ◽  
João Aires-De-Sousa ◽  
Fernando M. S. Silva Fernandes
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Energy Surfaces

Reduced-dimensional surface hopping with offline–online computations

2021 ◽  
Author(s):  
Zachary Morrow ◽  
Hyuk-Yong Kwon ◽  
Carl Tim Kelley ◽  
Elena Jakubikova
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces ◽  
Nuclear Geometry ◽  
Dimensional Surface

Molecular dynamics simulations often classically evolve the nuclear geometry on adiabatic potential energy surfaces (PESs), punctuated by random hops between energy levels in regions of strong coupling, in an algorithm...

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