Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 9: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)
DS 9.4: Vortrag
Montag, 12. März 2018, 15:45–16:00, HL 001
Coupling Maxwell’s equations to the time-dependent Kohn-Sham equations: near-field effects and electromagnetic backreaction — •Rene Jestaedt1, Micael Oliveira1, Angel Rubio1,2,3, and Heiko Appel1 — 1Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Germany — 2Center for Computational Quantum Physics (CCQ), The Flatiron Institute, USA — 3Nano-bio Spectroscopy Group and ETSF, Universidad del País Vasco, 20018 San Sebastián, Spain
Induced currents in large molecular and condensed matter systems are non-negligible and can affect
the conductivity and the optical properties of the system. In the present work, we have implemented the real-time propagation
of Maxwell’s equations in Riemann-Silberstein representation to use standard unitary propagation techniques in the
TDDFT code octopus [1]. The Maxwell and the Kohn-Sham system are coupled via a predictor-corrector method
to obtain a self-consistent time-evolution of the total system [2]. Explicitely solving the microscopic Maxwell’s equations
also allows us to determine the optical properties of the system directly from the Maxwell fields. We show
near-field effects of a full Maxwell-matter and matter-Maxwell coupling for
plasmon excitations in metallic nanoparticles [2,3] and for ring-currents in organic molecules [2].
[1] Alejandro Varas et al., J. Phys. Chem. Lett. 2015, 6, 1891-1898 /
[2] R. Jestädt et al., (to be submitted) /
[3] X. Andrade et al., Physi. Chemistry Chem. Physics 2015, 17 31371-31396