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physics.atom-ph2018
New angles on standard force fields: towards a general approach for treating atomic-level anisotropy
Mary J. Van Vleet, Alston J. Misquitta, J. R. Schmidt
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in…
physics.atom-ph2016
Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields
Mary J. Van Vleet, Alston J. Misquitta, Anthony J. Stone +1
Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones () or Born-Mayer () forms. Despite their wid…