J. R. Schmidt

collaborators

2 papers

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 ( $A / r^{12}$ ) or Born-Mayer ( $A exp (- B r)$ ) forms. Despite their wid…