Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)

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.

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics - number of accesses to the document
Author:Ronaldo Rodrigues PeláORCiD, Claudia Draxl
Document Type:Article
Parent Title (English):Electron. Struct.
First Page:037001
Year of first publication:2022
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.