AkimovLab/Project-NBRA-Machine-Learninig: NBRA-based NAMD dynamics with machine-learned Hamiltonians

The data and scripts for the time-domain machine-learning (TD-ML) approach for extending the timescale of nonadiabatic molecular dynamics within the neglect of back-reaction approximation (NBRA).

This repository contains results and working scripts for model and atomistic simulations.

The atomistic simulations are based on the recent TD-DFT calculations for a divacancy in monolayer black phosphorus (ML-BP)