[CP2K:3972] Implementing new force field Tight-Binding Second Moment Approximation (TB-SMA)

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Aug 10 12:15:06 UTC 2012


this is a variation of the EAM many body potential implemented
in CP2K. 
I would suggest to add a TYPE-variable to the EAM nonbonded type.
Whenever there is a "EAM" type of calculation done in the code
you will have to switch between 'original' and the 'tb-sma' method.

These are the 6 files that have a reference to 'EAM'

best regards


Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Chuong 
Sent by: cp... at googlegroups.com
Date: 08/09/2012 01:10PM
Subject: [CP2K:3972] Implementing new force field Tight-Binding Second Moment Approximation (TB-SMA)


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
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To view this discussion on the web visit https://groups.google.com/d/msg/cp2k/-/ETgNvIp8sIgJ.
  To post to this group, send email to cp... at googlegroups.com.
 To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
  For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.

More information about the CP2K-user mailing list