Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 58: Focus Session: Electron-Phonon Interactions II
O 58.2: Vortrag
Mittwoch, 3. April 2019, 15:30–15:45, H15
Exact factorization density functional theory of electron-phonon systems — •Ryan Requist1, Cesar Proetto2, and Eberhard K. U. Gross1,3 — 1Max Planck Institute of Microstructure Physics, Halle, Germany — 2Centro Atomico Bariloche and Instituto Balseiro, San Carlos de Bariloche, Argentina — 3Fritz Haber Center for Molecular Dynamics, Jerusalem, Israel
In this talk, I will discuss how to generalize density functional theory to incorporate nonadiabatic electron-phonon coupling effects. Kohn-Sham equations that yield the electronic density nU(r), conditional on the set of all phonon normal mode amplitudes U={Uqλ}, are coupled to the nuclear Schrödinger equation of the exact factorization scheme [1,2]. An orbital-dependent functional approximation for the nonadiabatic exchange-correlation energy is proposed. It is shown to exactly reproduce the leading-order nonadiabatic electron-phonon coupling effects, e.g. electronic velocity renormalization, in the Fröhlich model.
[1] Phil. Trans. Roy. Soc. A 372, 20130059 (2014); [2] Phys. Rev. Lett. 105, 123002 (2010)