Van der Waals Corrections (DFT-D3)

Standard DFT functionals like LDA and GGA often fail to describe long-range van der Waals (vdW) or dispersion forces, which are critical for layered materials, molecular crystals, and physisorption. This section adds Grimme's popular D3 correction to account for these forces.

• Enable DFT-D3: The master switch to turn on the correction.
• Use Defaults for XC: Recommended. Automatically uses the optimized D3 parameters for the chosen XC functional.
• Use Becke-Johnson Damping: A more sophisticated damping function that improves the description of interactions at short to medium ranges. Recommended for most systems.