Seminar on Condensed Matter Theory
Group of Theoretical Physics at the Department of Condensed Matter Physics
of Charles University has a pleasure to invite you to attend the seminar
on 16th October 2025 at 11:00
at Faculty of Mathematics and Physics of Charles University, Ke Karlovu 5, 121 16 Praha 2
Seminar room F 052
Štěpán Marek, Ph.D.
Regensburg Center for Ultrafast Nanoscopy (RUN) and Institute of Theoretical Physics, Regensburg
Optical Properties of Molecules from Time Propagation Based on GW-BSE
Štěpán Marek, Ph.D. » Optical Properties of Molecules from Time Propagation Based on GW-BSE
Regensburg Center for Ultrafast Nanoscopy (RUN) and Institute of Theoretical Physics, Regensburg
Location: Lecture room F2, MFF UK (first floor, Ke Karlovu 5, Praha 2)
Accurate ab-initio modelling of dynamical response of electrons in molecules and materials to applied time-dependent eletrical field is an important supplement of currently rapidly expanding number of ultrafast experimental optical methods (e.g. [1,2]). The real-time Bethe-Salpeter equation (RT-BSE) method [3] will be presented as a simple method enabling partial evaluation of excitonic and non-linear effects of strong applied laser pulse acting on molecules. The implementation in CP2K [4,5] is introduced and its benchmark of optical absorption spectra of organic molecules is presented. The description of non-linear effects is demonstrated on the model of cysteine molecule.
[1] T. Siday et al, Nature 629, 329 (2024).
[2] T. L. Cocker, D. Peller, P. Yu, J. Repp, and R. Huber, Nature 539, 263 (2016).
[3] C. Attaccalite, M. Grüning, and A. Marini, Phys. Rev. B 84, 245110 (2011).
[4] Š. Marek and J. Wilhelm, J. Chem. Theory Comput. 21, (2025).
[5] T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020)
If you wish to receive regular updates on fothcoming seminars, contact K. Carva.
