Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| 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 |