Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

[Image: see text] Starting from our recently published implementation of nonadiabatic molecular dynamics (NAMD) on graphics processing units (GPUs), we explore further approaches to accelerate ab initio NAMD calculations at the time-dependent density functional theory (TDDFT) level of theory. We emp...

Descripción completa

Detalles Bibliográficos
Autores principales: Peters, Laurens D. M., Kussmann, Jörg, Ochsenfeld, Christian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304892/
https://www.ncbi.nlm.nih.gov/pubmed/32374606
http://dx.doi.org/10.1021/acs.jpclett.0c00320

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304892/
https://www.ncbi.nlm.nih.gov/pubmed/32374606
http://dx.doi.org/10.1021/acs.jpclett.0c00320

Ejemplares similares