Dresden 2003 – wissenschaftliches Programm
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SYCN: Computational nanoscience - from materials to biology
SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)
SYCN 102.14: Poster
Dienstag, 25. März 2003, 19:00–21:00, ZEU/160
Nonadiabatic tight-binding study of ion-C60 collisions — •David Heringer, Thomas Niehaus, Marcus Elstner, and Thomas Frauenheim — Department of Theoretical Physics, University of Paderborn D-33098 Paderborn, Germany
We present test calculations for a time-dependent density functional derived tight-binding method (TD-DFTB) [1], which allows realistic simulations of nonadiabatic processes.
In this contribution we study the importance of selfconsistency in the solution of the TD-Kohn-Sham equations. As a test system, ion-fullerene (C60) collisions were chosen, since Fullerenes are well studied theoretically and its collision processes are also well investigated experimentally. Different projectile energy regions were studied to get a deeper understanding of the process and the method. The analysis of the results shows that for high energy collisions selfconsistency is not an important issue and earlier calculations can be reproduced [2]. For lower energies (Ekin < 250 eV) however, significant differences between selfconsistent and non-selfconsistent calculations occur which can be traced back to the neglect of density dependence of the KS-potential in the latter.
[1] B. Torralva, T.A. Niehaus, M. Elstner, S. Suhai, Th. Frauenheim and R.E. Allen, PRB 64 153105 (2001)
[2] T. Kunert and R. Schmidt, PRL 86 5258 (2001)