Berlin 2015 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

O: Fachverband Oberflächenphysik

O 56: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale IV

O 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 Appel^1,3, and Angel Rubio^1,2,3 — 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).