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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. Gross^1,3 — 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 n_U(r), conditional on the set of all phonon normal mode amplitudes U={U_qλ}, 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)