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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
[Image: see text] The Curvature Constrained Splines (CCS) methodology has been used for fitting repulsive potentials to be used in SCC-DFTB calculations. The benefit of using CCS is that the actual fitting of the repulsive potential is performed through quadratic programming on a convex objective fu...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023658/ https://www.ncbi.nlm.nih.gov/pubmed/33606527 http://dx.doi.org/10.1021/acs.jctc.0c01156 |