[CP2K:4331] Tkatchenko Scheffler vdW correction method

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Mar 15 08:12:58 UTC 2013


this specific method is not implemented in CP2K. However,
there are similar methods (Grimme's D2 and D3 methods)
as well as full non-local DFT methods (Lundqvist methods or the
VV10 method) available. See



Juerg Hutter

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: Ananya Mondal 
Sent by: cp... at googlegroups.com
Date: 03/14/2013 11:49PM
Subject: [CP2K:4331] Tkatchenko Scheffler vdW correction method

Dear CP2K Developers,
Recently the Tkatchenko and Scheffler method [ Phys. Rev. Lett. 102 073005 (2009)] to 
correct the missing van der Waals interactions is implemented in the VASP code.
I'm curious about the  TS-VDW functionality in CP2K. 
 Thanking You,

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