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TT: Fachverband Tiefe Temperaturen

TT 44: Focus Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale III (organized by O)

TT 44.3: Vortrag

Dienstag, 1. April 2014, 11:15–11:30, TRE Ma

Real-time propagation of coupled Maxwell-Schrödinger and time-dependent Kohn-Sham-Maxwell systems — •René Jestädt¹, Heiko Appel¹, and Angel Rubio^1,2 — ¹Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany — ²NanoBio Spectroscopy group and ETSF, Universidad del País Vasco, San Sebastián, Spain

Based on the Riemann-Silberstein vector of the electromagnetic field, we formulate Maxwell’s equations in a symplectic spinor representation similar to the Dirac equation. This spinor representation allows us to use standard unitary propagation techniques developed for the Schrödinger equation [1] also for Maxwell’s equations and simplifies a coupled solution of Maxwell’s and Schrödinger’s equations. To illustrate our approach, we present the real-time evolution of atomic systems embedded in optical waveguides and dielectric nanostructures. The coupling of Maxwell’s equations to the time-dependent Kohn-Sham equations is a basic ingredient for the development of a time-dependent density functional theory formulation of quantum electrodynamics [2]. As an extension of our work on coupled Maxwell-Schrödinger systems, we show first steps of an implementation of Maxwell’s equations coupled to the time-dependent Kohn-Sham equations in the first principles real-space real-time code octopus [3].
[1] A. Castro et al., J. Chem. Phys. 121 (2004).
[2] M. Ruggenthaler, F. Mackenroth, and D. Bauer, Phys. Rev. A 84, 042107 (2011); I. Tolkatly, Phys. Rev. Lett. 110, 233001 (2013).
[3] X. Andrade et al., J. Phys. Cond. Mat. 24 (2012).