Tkatchenko Scheffler vdW correction method

[Ananya Mondal]

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,
Ananya

[hut...@pci.uzh.ch]

Hi

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

CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL

regards

Juerg Hutter

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

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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k?hl=en.
For more options, visit https://groups.google.com/groups/opt_out.
 
 

[Ananya Mondal]

Thank you sir for your kind information.
I hope this Tkatchenko and Scheffler method is implemented soon in CP2K.

In the test input (QS/regtest-dft-vdw-corr/argon11.inp) PADE
pseudopotentials was used for RVV10 type  functional..
Can I use PBE pseudopotentials?
Which kind of pseudopotentials is best for this calculations?
regards
Ananya

[hut...@pci.uzh.ch]

Hi

there are no plans to implement the TS scheme.

The type of pseudopotential should only have a minor
influence on the vdW energy, but as always should be
checked.

regards

Juerg

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

-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: Ananya Mondal
Sent by: cp...@googlegroups.com

Date: 03/15/2013 07:09PM
Subject: Re: [CP2K:4333] Tkatchenko Scheffler vdW correction method