Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics

[Image: see text] Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications are needed. The classical path approximation provides critical savings. Still, long heating and equilibration steps are required. We demon...

Descripción completa

Detalles Bibliográficos
Autores principales: Wang, Bipeng, Wu, Yifan, Liu, Dongyu, Vasenko, Andrey S., Casanova, David, Prezhdo, Oleg V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10518862/
https://www.ncbi.nlm.nih.gov/pubmed/37681642
http://dx.doi.org/10.1021/acs.jpclett.3c02187

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10518862/
https://www.ncbi.nlm.nih.gov/pubmed/37681642
http://dx.doi.org/10.1021/acs.jpclett.3c02187

Ejemplares similares