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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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Bibliografische gegevens
Gepubliceerd in:Int J Mol Sci
Hoofdauteurs: Burnham, Christian J., English, Niall J.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: MDPI 2019
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Online toegang: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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