The hole mass in Car-Parrinello molecular dynamics: insights into the dynamics of excitation

This repository includes the simulation data for the manuscript https://doi.org/10.26434/chemrxiv-2024-3trkk

The data includes: input and output simulation files for the oxirane and cyclobutene ring opening reactions using Quantum Espresso, modified using the Hole Mass code: https://github.com/sheriftawfikabbas/holemasscpmd

Each simulation runs in 3 steps:

GS: The ground state calculation

Rescaling_5000: A velocity rescaling MD simulation for 5000 steps

Rescaling_5000_NoThermostat: This is followed by an MD simulation with no thermostate for a large number of steps

Details of the simuation are provided in the manuscript.