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A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums
We present a novel derivation of the multipole interaction (energies, forces and fields) in spherical harmonics, which results in an expression that is able to exactly reproduce the results of earlier Cartesian formulations. Our method follows the derivations of Smith (W. Smith, CCP5 Newsletter 1998...
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| Publicat a: | Int J Mol Sci |
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| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
MDPI
2019
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7017380/ https://ncbi.nlm.nih.gov/pubmed/31906127 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms21010277 |
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