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: A19.00007 : Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)
9:36 AM–9:48 AM
Live
Presenter:
Lukas Hörmann
(Graz Univ of Technology)
Authors:
Lukas Hörmann
(Graz Univ of Technology)
Andreas Jeindl
(Graz Univ of Technology)
Oliver T. Hofmann
(Graz Univ of Technology)
We use an in-house developed machine learning algorithm, which requires only 50 DFT calculations as input to generate a PES with DFT accuracy. This allows analyzing features of the PES, such as positions and energies of minima and saddle points. PESs of different methods are in qualitative agreement, but also display significant quantitative differences. Lateral positions of adsorption geometries agree well with experiment, but adsorption heights, energies, and barriers show larger discrepancies.
[1] Hörmann et al., J. Chem. Phys. 153, 104701 (2020)
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