Mixed quantum-classical dynamics for charge transport in organics

2015 ◽  
Vol 17 (19) ◽  
pp. 12395-12406 ◽  
Author(s):  
Linjun Wang ◽  
Oleg V. Prezhdo ◽  
David Beljonne
Keyword(s):  
Charge Transport ◽  
Mean Field ◽  
Classical Dynamics ◽  
Surface Hopping

This perspective summaries recent progresses of using mean field and surface hopping mixed quantum-classical dynamics for charge transport in organics.

scholarly journals Study of the Vibrational Predissociation of the NeBr2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

Mathematics ◽  
2020 ◽  
Vol 8 (11) ◽  
pp. 2029
Author(s):  
Ernesto García-Alfonso ◽  
Maykel Márquez-Mijares ◽  
Jesús Rubayo-Soneira ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda ◽  
...  
Keyword(s):  
Energy Surface ◽  
Computational Simulation ◽  
Kinetic Mechanism ◽  
Experimental Methods ◽  
Classical Dynamics ◽  
Vibrational States ◽  
Surface Hopping ◽  
Vibrational Predissociation ◽  
New Information ◽  
Rotational Distribution

The vibrational predissociation of NeBr2 has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (v=16,17,…,29) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and jmax are in agreement with other works, providing new information for this complex.

Mean-field molecular dynamics with surface hopping

1997 ◽  
Vol 107 (3) ◽  
pp. 825-834 ◽  
Author(s):  
Oleg V. Prezhdo ◽  
Peter J. Rossky
Keyword(s):  
Molecular Dynamics ◽  
Mean Field ◽  
Surface Hopping

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

2014 ◽  
Vol 10 (9) ◽  
pp. 3598-3605 ◽  
Author(s):  
Linjun Wang ◽  
Dhara Trivedi ◽  
Oleg V. Prezhdo
Keyword(s):  
Classical Dynamics ◽  
Surface Hopping ◽  
Flux Surface

scholarly journals How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

2019 ◽  
Vol 21 (48) ◽  
pp. 26368-26386 ◽  
Author(s):  
Antoine Carof ◽  
Samuele Giannini ◽  
Jochen Blumberger
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Molecular Materials ◽  
Surface Hopping ◽  
Charge Mobility

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

scholarly journals Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

2020 ◽  
Author(s):  
Mario Barbatti
Keyword(s):  
Solar Radiation ◽  
Initial Conditions ◽  
Solar Irradiation ◽  
Test Case ◽  
Classical Dynamics ◽  
Nonadiabatic Dynamics ◽  
Ensemble Averaging ◽  
Surface Hopping ◽  
Thermal Light ◽  
Long Timescales

This paper proposes a method to simulate nonadiabatic dynamics initiated by thermal light, including solar radiation, in the frame of mixed quantum-classical (MQC) methods, like surface hopping. The method is based on the Chenu-Brumer approach, which treats the thermal radiation as an ensemble of coherent pulses. It is composed of three steps, 1) sampling initial conditions from a broad blackbody spectrum, 2) propagation of the dynamics using conventional methods, and 3) ensemble averaging considering the field and realization time of the pulses. The application of MQC dynamics with pulse ensemble (MQC-PE) to a model system of nucleic acid photophysics showed the emergence of a stationary excited-state population. In another test case, modeling retinal isomerization, MQC-PE revealed that even when the underlying photophysics occurs within 200 fs, it may take tens of microseconds of continuous solar irradiation to activate a molecule photochemically. Such emergent long timescales may impact our understanding of biological and technological phenomena occurring under solar radiation.

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