README

(c) 2017, Thomas Frauenheim, Universität Bremen
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SVN repository information:
---------------------------
$Id: README 2204 2006-11-27 13:35:58Z niehaus $
$URL: svn+ssh://svn/slako/tags/skful/chalc-0-1/README $


This special parametrization was used to investigate defects in chlacogenide
glasses (amorphous As2S3) and extends the earlier parametrization of the As-S-H 
hyb-0-1 set by using d-orbitals on As. This was necessary in order to get a 
qualitative correct picture for overcoordinated As defects in these systems.

Warning: This set was not optimized for the calculation of reaction and binding
energies. It delivers correct electronics and geometries and can be used for
TD-DFTB calculaions. A general validation wrt to molecules/surfaces/bulk was
_not_ performed.

Requires the mio-0-1 set

 Relevant Publications
----------------------

[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
    in Computational Modeling and Simulation of Materials III ,
    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.
[2] S.I. Simdyankin, S.R. Elliott, Z. Hajnal, T.A. Niehaus,
    and T. Frauenheim, Phys. Rev. B vol. 69, art.no. 144202, 2004. 
[3] S.I. Simdyankin, T.A. Niehaus, G. Natarajan, Th. Frauenheim,
    and S.R. Elliott, Phys. Rev. Lett. vol. 94, art.no. 086401, 2005. 
    
Required references
-------------------
[1] S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim,
    in Computational Modeling and Simulation of Materials III ,
    edited by P. Vincenzini, A. Lami, and F. Zerbetto 
    (Techna Group s.r.l., Faenza, Italy, 2004) vol. A, pp. 149.