Mainz 2017 – scientific programme
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Q: Fachverband Quantenoptik und Photonik
Q 27: Nano-Optics III
Q 27.1: Talk
Tuesday, March 7, 2017, 14:30–14:45, P 11
Real-time propagation of a Na297 dimer as a coupled Maxwell-Schrödinger and time-dependent Kohn-Sham-Maxwell system — •Rene Jestaedt1,2, Heiko Appel1,2, and Angel Rubio1,2 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — 2Max-Planck-Institut für Struktur und Dynamik der Materie, Hamburg, Germany
External electromagnetic fields can induce non-negligible electric
currents which influence the total Maxwell fields inside molecular
systems. This backreaction affects the conductivity and the optical
properties of molecular and nanoplasmonic systems. In the present work,
we employ the Riemann-Silberstein vector of the electromagnetic field
to cast Maxwell’s equations into a spinor representation similar to
the Dirac equation [1]. This representation allows us to use standard
unitary propagation techniques [2], both for Maxwell’s equations and
the time-dependent Kohn-Sham equations. To illustrate our novel implementation
of the coupled Maxwell-Kohn-Sham equations in the real-space code octopus [3],
we show the effects of a large matter feedback to the Maxwell fields and vice versa
a radiation feedback to electrons and nuclei for a Na297 nanoparticle.
[1] I. Bialynicki-Birula, Progress in Optics 36, 245-294, (1996).
[2] A. Castro et al., J. Chem. Phys. 121, 3425-3433, (2004).
[3] X. Andrade et al., J. Phys. Cond. Mat. 24, 233202, (2012).
[4] R. Jestädt et al., (submitted)