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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...
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| Publicado no: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7304892/ https://ncbi.nlm.nih.gov/pubmed/32374606 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.0c00320 |
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