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Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients.
Ghalami, Farhad; Dohmen, Philipp M; Krämer, Mila; Elstner, Marcus; Xie, Weiwei.
Afiliación
  • Ghalami F; Institute of Physical Chemistry (IPC), Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany.
  • Dohmen PM; Institute of Nano Technology (INT), Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
  • Krämer M; Institute of Physical Chemistry (IPC), Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany.
  • Elstner M; Institute of Physical Chemistry (IPC), Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany.
  • Xie W; Institute of Physical Chemistry (IPC), Karlsruhe Institute of Technology, Kaiserstr. 12, 76131 Karlsruhe, Germany.
J Chem Theory Comput ; 20(14): 6160-6174, 2024 Jul 23.
Article en En | MEDLINE | ID: mdl-38976696
ABSTRACT
In this study, we present a multiscale method to simulate the propagation of Frenkel singlet excitons in organic semiconductors (OSCs). The approach uses neural network models to train a Frenkel-type Hamiltonian and its gradient, obtained by the long-range correction version of density functional tight-binding with self-consistent charges. Our models accurately predict site energies, excitonic couplings, and corresponding gradients, essential for the nonadiabatic molecular dynamics simulations. Combined with the fewest switches surface hopping algorithm, the method was applied to four representative OSCs anthracene, pentacene, perylenediimide, and diindenoperylene. The simulated exciton diffusion constants align well with experimental and reported theoretical values and offer valuable insights into exciton dynamics in OSCs.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2024 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2024 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Estados Unidos