Atom-partitioned multipole expansions for electrostatic potential boundary conditions
نویسندگان
چکیده
منابع مشابه
Coarse-graining the electrostatic potential via distributed multipole expansions
Multipole expansions offer a natural path to coarse-graining the electrostatic potential. However, the validity of the expansion is restricted to regions outside a spherical enclosure of the distribution of charge and, therefore, not suitable for most applications that demand accurate representation at arbitrary positions around the molecule. We propose and demonstrate a distributed multipole e...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2017
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2016.10.012