Abstract

This project aims to develop and extend a recently-invented algorithm for symplectic propagation of a nonseparable Hamiltonian that describes coupled nuclear-electronic motion. In particular, the aim is to describe coupled nuclear-electronic motion on multiple electronic surfaces and through degeneracies (conical intersections). This project combines both theory (algebraic derivation) and computation (coding the algorithm). Ideally this project would result in an off-the-shelf code, and while it is well-defined, there is huge scope for an ambitious student to extend this to compute quantum time-correlation functions. Reference: The Journal of Chemical Physics 148, 102326 (2018), https://doi.org/10.1063/1.5005557