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A Coupled Polarization-Matrix Inversion and Iteration Approach for Accelerating the Dipole Convergence in a Polarizable Potential Function
A coupled polarization-matrix inversion and iteration (CPII) method is described to achieve and accelerate the convergence of induced dipoles for condensed phase systems employing polarizable intermolecular potential functions (PIPF). The present PIPF is based on the Thole interaction dipole model i...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2009
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2765495/ https://ncbi.nlm.nih.gov/pubmed/19123850 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp808952m |
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