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MM: Fachverband Metall- und Materialphysik

MM 40: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale IV (O with HL/TT/MM)

MM 40.10: Vortrag

Mittwoch, 2. April 2014, 13:00–13:15, TRE Ma

GW many-body perturbation theory for electron-phonon coupling calculations — •Carina Faber^1,2, Paul Boulanger¹, Ivan Duchemin^1,2, and Xavier Blase¹ — ¹Institut Néel, CNRS, Grenoble, France — ²INAC, CEA, Grenoble, France

We study within many-body perturbation theory the electron-phonon coupling in organic systems, taking as paradigmatic examples the fullerene molecule and the pentacene crystal [1,2]. We show that the strength of the electron-phonon coupling potential is dramatically underestimated at the LDA level, while GW calculations offer an excellent agreement with experiments [1]. Further, combining GW calculations of the electronic band structure and of the electron-phonon coupling in crystalline pentacene, we show that the hole bands dispersion can be reconciled with photoemission experiments, by solving non-perturbatively (DMFT) the effect of electron-phonon coupling on the electronic self-energy [2]. We finally explore various approximations that may allow to combine the GW formalism with convenient linear response formalisms beyond the frozen-phonon techniques. Our calculations are performed with the Fiesta package, a Gaussian based GW and Bethe-Salpeter code allowing all-electron or pseudopotential calculations with various resolution of the identity techniques and without any plasmon pole approximation [3,4].

[1] C. Faber et al., Phys. Rev. B 84, 155104 (2011) [2] S. Ciuchi et al., Phys. Rev. Lett. 108, 256401 (2012) [3] C. Faber, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B, 86, 155315 (2012). [4] I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. Lett. 109, 167801 (2012).