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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...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2021
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8023658/ https://ncbi.nlm.nih.gov/pubmed/33606527 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01156 |
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