[Pw_forum] Empirical van-der-waals correction

[Daniel Forrer]

Dear yuning,

We have implemented the semi-empirical dispersion correction given by Grimme
in the PWscf code (energy, forces and stress are available). Our
modifications has been just sent to the developers and should be added soon
to the CVS version. It works yet only with PWscf, but it should be not too
hard to extend it to the CP. For further details please read
http://www3.interscience.wiley.com/journal/121402787/abstract

If you want to use our DFT-D implementation before it appears on CVS, please
contact me to get the
code.<http://www3.interscience.wiley.com/journal/121402787/abstract>

Best,
daniel




2009/5/7 yuning wu <ynwuyang at gmail.com>

> Dear all,
>
> I am interested in the empirical Van der Waals correction to DFT recently.
> Based on the information from previous discussion, the code of doing that
> (espresso/CPV/vanderwaals.f90) has already been developed. My question is,
> is this file included when compiling the package? If yes, how to use this
> function? If not, what should I do to include this file during compiling?
> Thanks.
>
> Best,
> Yuning
>
>
>
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>
>


-- 
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 Daniel Forrer, Ph.D Student
 Dipartimento di Scienze Chimiche
 Università degli Studi di Padova
 V. Marzolo 1, Padova
 mail   daniel.forrer at unipd.it
 tel.   +39 049 8275188

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