Ehrenfest dynamics implemented in the all-electron package exciting
- 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 boron nitride (BN) relaxed after an initial lattice distortion, and cubic BN exposed to a laser pulse. Comparison with the Octopus code exhibits good agreement.
| Author: | Ronaldo Rodrigues PeláORCiD, Claudia Draxl |
|---|---|
| Document Type: | Article |
| Parent Title (English): | Electron. Struct. |
| Volume: | 4 |
| First Page: | 037001 |
| Year of first publication: | 2022 |
| DOI: | https://doi.org/10.1088/2516-1075/ac7afc |
