Implementing new force field Tight-Binding Second Moment Approximation (TB-SMA)

Chuong nguyen.h... at
Thu Aug 9 11:02:22 UTC 2012


I would like to add the force field TB-SMA to cp2k for Au-Au interaction 
(Cleri & Rosato, PRB 48, 22, 1993, Pu et al. J. Chem. Phys. 126, 144707 
2007), where do I have to look in the code to add it? Is there a manual for 
developers or can someone point me what need to be done for that?



Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster

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