[gpaw-users] DFT-Dx

[Lars Smykalla]

Hi,

vdW-DF2 works also quite nice although for metals the lattice constant is  
overestimated and it's very costly.

For me TS09 had problems with several missing vdW parameter, e.g. for Au
It would be nice if someone could explain with an example how to include  
missing elements.

There is also a better method from Tkatchenko:
http://prl.aps.org/abstract/PRL/v108/i23/e236402

It would be nice if someone would implement it.


Gruß,
Lars


Am 19.03.2013, 12:22 Uhr, schrieb Michael Walter  
<Michael.Walter at fmf.uni-freiburg.de>:

> 2013/3/19 Torsten Hahn <Torsten.Hahn at physik.tu-freiberg.de>
>
>> Hi all,
>>
>> is there an implementation of the dispersion correction(s) DFT-D2 or
>> DFT-D3 introduced by Grimme et. al available in gpaw?
>>
>
> there is TS09:
> https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html
>
>
>>
>> Best,
>> Torsten.
>>
>>
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>
>