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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Detalles Bibliográficos
Autores principales: Ammothum Kandy, Akshay Krishna, Wadbro, Eddie, Aradi, Bálint, Broqvist, Peter, Kullgren, Jolla
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

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