Chargement en cours...
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...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
|---|---|
| Auteurs principaux: | , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
American
Chemical Society
2021
|
| Accès en ligne: | 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 |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|