I will discuss a proof of principle model of charge transfer and anisotropic polarizability for advanced force fields, and validated on small to large water cluster benchmark data sets, ambient liquid water properties, and through comparisons to a variational energy decomposition analysis breakdown of molecular interactions for water and water-ion trimer systems. Both charge transfer and anisotropic polarizability models are solved using iEL/SCF and SCF-less approaches reducing the cost to just that of the permanent electrostatics. We find that accounting for anisotropy improves the description of the many-body polarization energy in all cases, and furthermore eliminates the need for atom-based quadrupoles which are the next computational bottleneck in the formulated advanced force fields.

Advanced force fields with anisotropic atomic polarizability and charge transfer and solved with SCF-less methods

2019 Spring National Meeting

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