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Description
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:
- 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