Jeremy N. Harvey

Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces

We present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions with finite surface models. A central feature is the explicit control of reactant preparation: harmonic normal modes admit fixed quantum nu...