Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session A19: Van Der Waals Interactions in Molecules, Materials, and Complex Environments I
8:00 AM–11:00 AM,
Monday, March 15, 2021
Sponsoring
Unit:
DCOMP
Chair: Robert Distasio, Cornell University
Abstract: A19.00002 : Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional*
8:36 AM–8:48 AM
Live
Presenter:
Kai Trepte
(SUNCAT, Stanford University)
Authors:
Kai Trepte
(SUNCAT, Stanford University)
Johannes Voss
(SUNCAT, Stanford University)
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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