[Q-e-developers] dispersion-corrected DFT functional

[Michael Sullivan]

Mark (and Paolo):

I was just going through the QE Developers archive and ran across your message regarding vdW-DF of Dion. There is a lot of debate now about how useful that method is but you can actually test it out using PWSCF. Have a look at JuNoLo:
http://www.fz-juelich.de/iff/src/th1/JuNoLo/

It's suppose to work with PWSCF, DACAPO and VASP but I haven't had a chance to really try it out.

I've had reasonable luck (for some systems) with the DFT-D that Paolo referred to and that one has the advantage over vdW-DF that you can do optimizations on large systems. Grimme has reparameterized his DFT-D and Scheffler also has some ideas. Anyway, it's an interesting topic.

Good luck!

Mike
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/


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