Simulation of time-resolved photoelectron spectroscopy along nonadiabatic dynamics trajectories
The goal of the two week scientific mission was preparing a code for simulating photoelectron spectroscopy observables along nonadiabatic dynamics trajectories. To achieve this, changes had to be made in the input part of the code developed by prof. Decleva and co-workers for calculating photoionization observables to accommodate easy interfacing with output from trajectory based nonadiabatic dynamics simulations.
A new subroutine was added to the code based on the separation of the B-spline basis into two parts, a set of atom centred knots for the description of the short range interactions and a grid of linear knots for the description of the continuum. Convergence of the basis set was tested for three key geometries taken from a nonadiabatic dynamics simulation of the pyrrole molecule.
The modified code is easy to interface with a nonadiabatic dynamics program and can be used to calculate photoionization observables without losing accuracy for a wide range of geometries using a benchmark method. Once the basis set is shown to be converged on a single (or a few) geometry of a system of interest, it is safe to assume that accurate results can be obtained along an entire dynamics run.