Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session K17: Density Functional Theory in Chemical Physics IV
3:00 PM–6:00 PM,
Tuesday, March 7, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Adam Wasserman, Purdue University
Abstract: K17.00011 : Modeling ultrafast photoinduced dynamics of adsorbates on metals with machine learning potentials*
5:48 PM–6:00 PM
Presenter:
Ivor Loncaric
(Rudjer Boskovic Institute)
Author:
Ivor Loncaric
(Rudjer Boskovic Institute)
Modeling is based on a density functional theory derived potential energy surface and the two-temperature model.
The coupling of the adsorbates to the electronic system is modeled in terms of electronic friction and associated stochastic forces that depend on the electronic temperature obtained from the two-temperature model. Using this methodology we have simulated systems such as H/Ru(0001), O2/Ag(110) [1,2], CO/Ru(0001) [3], and CO/Pd(111) [4,5].
We use machine learning to obtain accurate and fast potential energy surfaces that enable long propagation times, realistic coverages, and dynamics in full degrees of freedom.
[1] Phys. Rev. B 93, 014301 (2016) 10.1103/PhysRevB.93.014301
[2] NIM-B 382, 114 (2016) 10.1016/j.nimb.2016.02.051
[3] Phys. Rev. B 94, 165447 (2016) 10.1103/PhysRevB.94.165447
[4] J. Chem. Theory Comput 17, 8, 4648–4659 (2021) 10.1021/acs.jctc.1c00347
[5] Chemical Physics 558, 111518 (2022) 10.1016/j.chemphys.2022.111518
*This work has been supported in part by Croatian Science Foundation under the project UIP-2020–02-5675.
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