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Multipolar Ewald Methods, 1: Theory, Accuracy, and Performance
[Image: see text] The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325605/ https://www.ncbi.nlm.nih.gov/pubmed/25691829 http://dx.doi.org/10.1021/ct5007983 |