Dresden 2011 – scientific programme

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O: Fachverband Oberflächenphysik

O 87: Focussed session: Theory and computation of electronic structure: new frontiers VII (jointly with HL, DS)

O 87.4: Talk

Thursday, March 17, 2011, 18:15–18:30, TRE Phy

Stochastic current DFT for periodic systems — •Heiko Appel — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

Recently we have introduced stochastic current density functional theory (SCDFT) which is an approach that allows to describe decoherence and dissipation from first principles [1,2]. So far the method has been applied to finite systems only. In this talk I will present an extension of SCDFT to periodic systems. In particular I will discuss a scheme for the stochastic real-time propagation of the Kohn-Sham orbitals in extended systems and also address possible choices for the bath operators that appear in the SCDFT formalism. (Work supported in part by Lockheed Martin, DOE and MPG).

[1] Massimiliano Di Ventra and Roberto D'Agosta, Phys. Rev. Lett. 98, 226403 (2007).

[2] Heiko Appel and Massimiliano Di Ventra, Phys. Rev. B 80, 212303 (2009).