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.

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

scholarly journals Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene

2014 ◽  
Vol 2014 ◽  
pp. 1-18 ◽  
Author(s):  
Yibo Lei ◽  
Shaomei Wu ◽  
Chaoyuan Zhu ◽  
Zhenyi Wen ◽  
Sheng-Hsien Lin
Keyword(s):  
Molecular Dynamics ◽  
Quantum Yield ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Branching Ratio ◽  
Dynamics Simulation ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Internal Coordinates ◽  
Energy Surfaces

Combining trajectory surface hopping (TSH) method with constraint molecular dynamics, we have extended TSH method from full to flexible dimensional potential energy surfaces. Classical trajectories are carried out in Cartesian coordinates with constraints in internal coordinates, while nonadiabatic switching probabilities are calculated separately in free internal coordinates by Landau-Zener and Zhu-Nakamura formulas along the seam. Two-dimensional potential energy surfaces of groundS0and excitedS1states are constructed analytically in terms of torsion angle and one dihedral angle around the central ethylenic C=C bond, and the other internal coordinates are all fixed at configuration of the conical intersection. At this conical intersection, the branching ratio from the present simulation is 48 : 52 (33 : 67) initially starting from trans(cis)-Stilbene in comparison with experimental value 50 : 50. Quantum yield for trans-to-cis isomerization is estimated as 49% in very good agreement with experimental value of 55%, while quantum yield for cis-to-trans isomerization is estimated as 47% in comparison with experimental value of 35%.

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...

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

2021 ◽  
Author(s):  
Yuxiu Liu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Quantum Yield ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces

A global-switching trajectory surface hopping method on TDDFT potential energy surfaces has been used to simulate complex conical intersection networks and to predict photoproduct quantum yield distributions for a real RPSB system.

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

2014 ◽  
Vol 16 (47) ◽  
pp. 25883-25895 ◽  
Author(s):  
Le Yu ◽  
Chao Xu ◽  
Yibo Lei ◽  
Chaoyuan Zhu ◽  
Zhenyi Wen
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Nonadiabatic Coupling ◽  
Avoided Crossing ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Analytical nonadiabatic switching probability along a trajectory can be simulated based only on electronic adiabatic potential energy surfaces and its gradients.

scholarly journals Modeling Spin-Crossover Dynamics

2021 ◽  
Vol 72 (1) ◽  
Author(s):  
Saikat Mukherjee ◽  
Dmitry A. Fedorov ◽  
Sergey A. Varganov
Keyword(s):  
Potential Energy Surfaces ◽  
Spin Crossover ◽  
Annual Review ◽  
Publication Date ◽  
Surface Hopping ◽  
Molecular Systems ◽  
Multiple Spawning ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces ◽  
Dependent Processes

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, we discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature of interstate couplings in different representations is highlighted, with the main focus on nonadiabatic and spin-orbit couplings. Second, we describe three NAMD methods that have been used to simulate spin-crossover dynamics, including trajectory surface hopping, ab initio multiple spawning, and multiconfiguration time-dependent Hartree. Some aspects of employing different electronic structure methods to obtain information about potential energy surfaces and interstate couplings for NAMD simulations are also discussed. Third, representative applications of NAMD to spin crossovers in molecular systems of different sizes and complexities are highlighted. Finally, we pose several fundamental questions related to spin-dependent processes. These questions should be possible to address with future methodological developments in NAMD. Expected final online publication date for the Annual Review of Physical Chemistry, Volume 72 is April 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

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