This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64. The project uses an interface between Libra and the CP2K software packages. Here we have provided the input files we have used for our study. They are available for each system in separate folders. All the instruction have been provided for the user to be able to use them.
Note: The functionality of the input files and the post-processing scripts used for this project have been improved with a more user-friendly interface. The improved files have been used for another project, studying the role of crystal symmetry in nonadiabatic dynamics of lead halide provskites, and can be found in the repository of that project in this link. The current files in this repository work properly but in order to use the improved files we recommend the user to have installed the latest version of Libra. We highly recommend the user to use the improved files for better functionality.