Berlin 2015 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 56: Frontiers of electronic structure theory: Optical excitations
HL 56.2: Talk
Wednesday, March 18, 2015, 15:30–15:45, MA 004
Real-time propagation of coupled Maxwell-Kohn-Sham systems — •Rene Jestädt1, Heiko Appel1,3, and Angel Rubio1,2,3 — 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin — 2NanoBio Spectroscopy group and ETSF, Universidad del País Vasco, San Sebastián, Spain — 3Max-Planck-Institut für Struktur und Materie, Hamburg
Based on a recent extension of time-dependent density-functional theory to quantum electrodynamics [1],
we show first steps of an implementation of Maxwell’s equations coupled to time-dependent Kohn-Sham equations.
Our implementation utilizes the Riemann-Silberstein vector of the electromagnetic field which allows to
write Maxwell’s equations in a symplectic spinor representation similar to the Dirac equation.
This spinor representation allows us to use standard unitary propagation techniques [2] developed for the Schrödinger equation also for the coupled
solution of Maxwell’s equations and Kohn-Sham equations. We illustrate our implementation of such coupled
Maxwell-Kohn-Sham systems in the real-space real-time code octopus [3] for small molecules coupled to optical cavities [4].
[1] M. Ruggenthaler et al., Phys. Rev. A 90, 012508 (2014).
[2] A. Castro et al., J. Chem. Phys. 121 (2004).
[3] X. Andrade et al., J. Phys. Cond. Mat. 24 (2012).
[4] M.S. Tame et al., Nature Physics 9, 329-340 (2013).