Singlet fission in covalent dimers of methylene-locked 1,3-diphenyl-isobenzofuran: semiclassical simulations of nonadiabatic dynamics

2021 ◽  
Vol 9 (38) ◽  
pp. 21897-21909
Author(s):  
Davide Accomasso ◽  
Giovanni Granucci ◽  
Maurizio Persico
Keyword(s):  
Mutual Arrangement ◽  
Nonadiabatic Dynamics ◽  
Singlet Fission ◽  
Surface Hopping ◽  
Covalently Linked

Surface hopping investigation of singlet fission in covalently linked dimers: impact of the mutual arrangement.

scholarly journals Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

2019 ◽  
Vol 21 (2) ◽  
pp. 692-701 ◽  
Author(s):  
Meilani Wibowo ◽  
Maurizio Persico ◽  
Giovanni Granucci
Keyword(s):  
Quantum Yield ◽  
Nonadiabatic Dynamics ◽  
Singlet Fission ◽  
Surface Hopping ◽  
Dynamics Simulations

Singlet fission mechanism and quantum yield for a thienoquinodal compound from surface hopping simulations.

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

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