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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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vdW Corrections or the SCAN functional with VASPsol #47

Closed alex-aziz closed 3 years ago

alex-aziz commented 3 years ago

I am wondering if vdW corrections or the SCAN functional can be used with VASPsol? I am using VASP5.4.4

Thanks Alex

rhennig commented 3 years ago

Dear Alex,

Since the exchange-correlation functional primarily controls the electronic structure of the solute and affects the solvation model behavior only through the charge density at the interface, I would expect that you can use a variety of functionals as appropriate for the solute electronic structures. In general, we recommend doing some benchmark calculations for known solvation properties to validate the parameters of the solvation model as well as the choice of exchange-correlation functional. We have not performed any solvation studies with the vdW corrected SCAN functional. If you are interested in the SCAN functional, I would also suggest trying out the r2SCAN functional, which in our limited experience shows better convergence behavior in several cases.

Best wishes, Richard

— Richard G. Hennig Professor and Alumni Professor of Materials Science and Engineering Associate Director, Quantum Theory Project Department of Materials Science and Engineering, University of Florida Email: @.**@.> Web: http://hennig.mse.ufl.edu

On Apr 4, 2021, at 2:35 AM, AG-Alex @.**@.>> wrote:

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I am wondering if vdW corrections or the SCAN functional can be used with VASPsol?

Thanks Alex

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alex-aziz commented 3 years ago

This makes sense.

Many thanks for the swift reply. Alex Aziz