Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 57: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)
O 57.1: Vortrag
Mittwoch, 3. April 2019, 15:00–15:15, H9
First-principles quantum transport simulations including strong correlation effects — Andrea Droghetti1, •Wilhelm Appelt2, Liviu Chioncel2, Milos Radonjić3, Enrique Muñoz4, Stefan Kirchner5, David Jacob1, Dieter Vollhardt2, Angel Rubio6, and Ivan Rungger7 — 1University of the Basque Country (Spain) — 2University of Augsburg (Germany) — 3University of Belgrade (Serbia) — 4Pontificia Universidad Católica de Chile — 5Zhejiang University (China) — 6Max Planck Institute for the Structure and Dynamics of Matter (Germany) — 7National Physical Laboratory (UK)
When magnetic molecules are brought into contact with metals the electron-electron interaction leads to the appearance of the correlated Kondo state. In this talk we will present the results of first-principles calculations for the electronic structure and the linear-response conductance of radical molecules adsorbed on metallic surfaces in the Kondo regime [Phys. Rev. B 95, 085131 (2017), Nanoscale 10, 17738 (2018)]. In particular we will outline the methodological approach as implemented in the Smeagol electron transport code and we will benchmark the results against experiments. The method relies in the first place on the combination of Density Functional Theory with the Green's functions technique. We will explain how a molecular devices is projected onto an effective Anderson impurity problem, which is then solved either by continuum time quantum Monte Carlo or numerical renormalization group. Finally, we will describe some work-in-progress aimed at computing transport properties beyond linear-response.