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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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| Vydáno v: | J Chem Phys |
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| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
AIP Publishing LLC
2021
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| Témata: | |
| On-line přístup: | 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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