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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:
Layered materials (e.g., graphene, transition metal dichalcogenides)
Molecular crystals and organic semiconductors
Surface adsorption and catalysis
Biomolecular systems
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
Activity
mohanchen commentedon Jun 7, 2025
Thanks for the advice! We will consider implement the functional when we can find a good developer.
QuantumMisaka commentedon Jun 9, 2025
@mohanchen r2SCAN can be used now via LibXC, the only and major absence is rVV10 vdW correction.
mohanchen commentedon Jun 21, 2025
I see, we will try to implement it soon.
mohanchen commentedon Jun 21, 2025
Thanks for your both suggestions. I will transfer the issue to discussion.