Implementing new force field Tight-Binding Second Moment Approximation (TB-SMA)
Chuong
nguyen.h... at gmail.com
Thu Aug 9 11:02:22 UTC 2012
Hello,
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?
Yours,
--
Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster
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