Ehrenfest Dynamics combined with real-time time-dependent density functional theory has proven to be a reliable tool to study non-adiabatic molecular dynamics with a reasonable computational cost. Among other possibilities, it allows for assessing in real time electronic excitations generated by ultra-fast laser pulses, as e.g., in pump-probe spectroscopy, and their coupling to the nuclear vibrations even beyond the linear regime. In this work, we present its implementation in the all-electron full-potential package exciting. Three cases are presented as examples: diamond and cubic BN relaxed after an initial lattice distortion, and cubic BN exposed to a laser pulse. Comparison with the Octopus code exhibits good agreement.
@article{arxiv.2201.12146,
title = {Ehrenfest dynamics implemented in the all-electron package exciting},
author = {Ronaldo Rodrigues Pela and Claudia Draxl},
journal= {arXiv preprint arXiv:2201.12146},
year = {2023}
}