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Multilevel summation for periodic electrostatics using B-splines
Fast methods for calculating two-body interactions have many applications, and for molecular science and cosmology, it is common to employ periodic boundary conditions. However, for the 1/r potential, the energy and forces are ill-defined. Adopted here is the model given by the classic Ewald sum. Fo...
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| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8036131/ https://ncbi.nlm.nih.gov/pubmed/33858159 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0040925 |
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