Add support for the r2SCAN+rVV10 functional #6324
Replies: 4 comments
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Thanks for the advice! We will consider implement the functional when we can find a good developer. |
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@mohanchen r2SCAN can be used now via LibXC, the only and major absence is rVV10 vdW correction. |
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I see, we will try to implement it soon. |
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Thanks for your both suggestions. I will transfer the issue to discussion. |
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Background
The r2SCAN functional is a revised version of the SCAN functional, offering improved numerical stability and computational efficiency while maintaining high accuracy. The rVV10 method is a robust non-local correction for van der Waals (vdW) interactions.
The absence of the r2SCAN+rVV10 combination limits the application of ABACUS in systems where an accurate description of vdW interactions is critical. This includes key research areas such as:
Research in these fields often requires a versatile functional that can accurately describe covalent, metallic, and weak interactions simultaneously.
And there is a discussion about this request: https://github.com/deepmodeling/abacus-develop/discussions/5260
Describe the solution you'd like
I would like to request the formal integration of the r2SCAN+rVV10 functional combination into ABACUS.
Ideally, a user should be able to select it through the dft_functional parameter in the INPUT file, in a manner similar to how other vdW-corrected functionals are currently handled
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