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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Extend the semi-empirical DFT vdW implementations #31

Open davidbowler opened 4 years ago

davidbowler commented 4 years ago

We need to integrate existing implementations of DFT-D3 and DFT-TS into the main source.

davidbowler commented 4 years ago

I have noticed that the DFT-D3 paper adds parameters which can be used for D2 (r0 and c6) for elements beyond Xe. I suggest that we add these, and also include the file para_D2.dat into the source code. What do you think, @tsuyoshi38 ?

davidbowler commented 4 years ago

@ayakon I remember that you said you added parameters for Au. Did you take them from the D3 paper, or fit them yourself? We might be able to add an input block to allow users to specify the parameters - what do you both think?

ayakon commented 4 years ago

I took the DFT-D2 value from "J. Phys.: Condens. Matter2011,23, 395001". This is not by Prof. Grimme himself but cited as "Grimme S 2010 private communication", and many papers cite this JPCM paper for DFT-D2 of Au.

I agree that it's a good idea to put the parameters of the basic elements directly in the source code and introduce a input block to specify the parameters for other atoms.

davidbowler commented 4 years ago

@tsuyoshi38 @ayakon Do you know how reliable the parameters for atoms beyond Xe taken from D3 are? I noticed that this is what other DFT codes use.