Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 78: Surface Dynamics I
O 78.6: Vortrag
Donnerstag, 14. März 2013, 17:15–17:30, H42
Calculation impossible – how far can we push electronic friction theory? — Francesco Nattino1, •Jörg Meyer2, Geert-Jan Kroes1, and Karsten Reuter2 — 1Leiden University, Netherlands — 2Technische Universität München, Germany
One of the prevailing challenges for modeling the motion of molecules on metal surfaces is to go beyond the Born-Oppenheimer approximation in order to account for the potential influence of the continuum of electron-hole pair excitations [1]. Amongst other approaches rooted in time-dependent density functional theory [2], electronic friction theory has the compelling advantage of being a computationally convenient enhancement of classical dynamics for the nuclei – if friction coefficients can be easily and accurately calculated. Along those lines, results obtained within the local density friction approximation (LDFA) applied independently for each atom of a diatomic have fueled a controversial discussion only recently [3]. In an attempt to disentangle both the LDFA and independent atom approximation for the friction coefficients, we will illustrate a new idea of how to obtain the full-dimensional molecular friction tensor, which is easy to combine with the mapping of high-dimensional potential energy surfaces. First results will be presented using H2 on Cu(111) as a showcase.
[1] G.-J. Kroes, Science 321, 794 (2008).
[2] J. Meyer and K. Reuter, New J. Phys. 13, 085010 (2011).
[3] J. I. Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), A. C. Luntz et al., ibid. 102, 109601 (2009), J. I. Juaristi et al., ibid. 102, 109602 (2009).