Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics

[Image: see text] Ab initio multiple-spawning (AIMS) describes the nonadiabatic dynamics of molecules by expanding nuclear wave functions in a basis of traveling multidimensional Gaussians called trajectory basis functions (TBFs). New TBFs can be spawned whenever nuclear amplitude is transferred bet...

Descripción completa

Detalles Bibliográficos
Autores principales: Lassmann, Yorick, Hollas, Daniel, Curchod, Basile F. E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9806853/
https://www.ncbi.nlm.nih.gov/pubmed/36541684
http://dx.doi.org/10.1021/acs.jpclett.2c03295

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9806853/
https://www.ncbi.nlm.nih.gov/pubmed/36541684
http://dx.doi.org/10.1021/acs.jpclett.2c03295

Ejemplares similares