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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Detalles Bibliográficos
Autores principales: Burnham, Christian J., English, Niall J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7017380/
https://www.ncbi.nlm.nih.gov/pubmed/31906127
http://dx.doi.org/10.3390/ijms21010277

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7017380/
https://www.ncbi.nlm.nih.gov/pubmed/31906127
http://dx.doi.org/10.3390/ijms21010277

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