Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional
ORAL
Abstract
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.
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.
*Support by the U.S. Department of Energy Office of Basic Energy Science
to the SUNCAT Center for Interface Science and Catalysis is gratefully
acknowledged.
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Presenters
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Kai Trepte
- SUNCAT, Stanford University