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O: Fachverband Oberflächenphysik

O 5: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions I (joint session O/CPP/DS/HL)

O 5.3: Vortrag

Montag, 16. März 2020, 11:15–11:30, GER 38

Electron-phonon interactions beyond the Born-Oppenheimer approximation in Kohn Sham theory — •Nikitas Gidopoulos — Department of Physics, Durham University, South Road, Durham, DH1 3LE, U.K.

I shall present our work on non-adiabatic corrections to the electron-phonon matrix elements, in density functional theory beyond the Born Oppenheimer approximation, where the Kohn-Sham single-particle potential contains a non-adiabatic correction term [1]. This term depends self-consistently on the nuclear vibrational wave function. The standard expansion of the non-adiabatic KS potential around the nuclear equilibrium positions yields electron-phonon matrix elements beyond the BO approximation.

[1] NI Gidopoulos, EKU Gross, Phil. Trans. R. Soc. A 372, 20130059 (2014). http://dx.doi.org/10.1098/rsta.2013.0059