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O: Fachverband Oberflächenphysik
O 14: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions II (joint session O/CPP/DS/HL)
O 14.4: Vortrag
Montag, 16. März 2020, 15:45–16:00, GER 38
All-electron real-time TDDFT implementation with Ehrenfest molecular dynamics — •Ronaldo Rodrigues Pela1,2 and Claudia Draxl1,2 — 1Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany — 2European Theoretical Spectroscopy Facility (ETSF)
Linearized augmented planewaves with local-orbitals (LAPW+lo) are arguably the most precise basis set to represent Kohn-Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring the evolution of electronic excitations in time scales ranging from attoseconds to picoseconds. In this work, we present the implementation of RT-TDDFT in the full-potential LAPW+lo code exciting [1]. For relaxing the nuclear degrees of freedom, we include Ehrenfest molecular dynamics [2]. We benchmark our implementation by analyzing the electric current density and the ion dynamics of Si, C, SiC, and two dimensional BN under the exposure to laser pulses. We compare our results with those obtained using the octopus code [3] and find a satisfactory level of agreement.
References
[1] A. Gulans et al. J. Phys.: Condens. Matter 26, 363202 (2014).
[2] G. Kolesov et al. J. Chem. Theory Comp. 12, 466 (2015).
[3] X. Andrade et al. Physical Chemistry Chemical Physics 17, 31371 (2015).