Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional

The development of exchange-correlation (XC) functionals has a long-standing history.
Many efforts have been made to derive the best possible approximations.

For surface chemistry, common approximations are usually not able to
simultaneously describe surface reaction energetics and bulk properties of solids accurately [1].

We present a combined data-driven and physical modeling approach to new meta-XC
functionals incorporating parametrizable vdW contributions [2] aiming at a multi-purpose
functional with improved, reasonable accuracy for bulk, surface reaction as well as molecular properties.

[1] S. Sharada et al., Phys. Rev. B, vol. 100, 035439, 2019.
[2] R. Sabatini et al., Phys. Rev. B, vol. 87, 041108, 2013.