On 3/23/11 11:51 PM, Chenghua Sun wrote:
> Deal All,
>
> I didn't try QE4.3a yet, but I am wondering what is the theory basis for the
> first-principle vdW-DFT by 'vdW-DF' in QE 4.3a.
See "physical review" papers from Dion/Thonhauser/Langreth/Langreth
Any improvement compared with semiempirical vdW scheme? In additional,
is it applicable for all elements?
I think so, but do not have extensive data. yes, it depends on the
charge density, not on the elements.
nicola
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Prof Nicola Marzari Department of Materials University of Oxford
Chair of Materials Modelling Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
