dftbparams/hyb
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(c) 2017, Thomas Frauenheim, Universität Bremen All rights reserved This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, consult the LICENSE file or visit http://creativecommons.org/licenses/by-sa/4.0/ . NOTE: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The required references are specified in this file and must be included in resulting works. SVN repository information: --------------------------- $Id: README 2555 2007-06-12 12:56:32Z niehaus $ $URL: svn+ssh://svn@login.bccms.uni-bremen.de/slako/tags/skful/hyb-0-2/README $ This special parameterization was used to investigate Sulfur passivated GaAs surface reconstructions. It was also used to study the adsorption of PTCDA on GaAs, Silver and Silicon surfaces. The files have been updated to allow for TD-DFTB calculations. Relevant Publications ---------------------- - B. Szuecs, Z. Hajnal, T. Frauenheim, C. Gonzales, J. Ortega, R. Perez, and F. Flores, Appl.Surf.Sci., vol. 212, p. 861, 2003. - B. Szuecs, Z. Hajnal, R. Scholz, S. Sanna, and T. Frauenheim Appl.Surf.Sci., vol. 234, pp. 173-177, 2004. Required references ------------------- None