Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2022) Data for Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. [Dataset]

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Abstract

Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the nonadiabatic effects of electron-hole pair excitations on molecular dynamics. Here we present a transparent, reliable, and efficient implementation of IESH, demonstrating its ability to predict scattering and desorption probabilities across a variety of systems, ranging from model Hamiltonians to full dimensional atomistic systems. We further show how the algorithm can be modified to account for the application of an external bias potential, comparing its accuracy to results obtained using the hierarchical quantum master equation. Our results show that IESH is a practical method for modelling coupled electron-nuclear dynamics at metal surfaces, especially for highly energetic scattering events.

Item Type:	Dataset
Subjects:	Q Science > QC Physics Q Science > QD Chemistry Q Science > QP Physiology
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry
Library of Congress Subject Headings (LCSH):	Metals -- Surfaces, Molecular dynamics -- Mathematical models, Exciton theory
Publisher:	University of Warwick, Department of Chemistry
Official Date:	6 December 2022
Dates:	Date Event 6 December 2022 Published 10 November 2022 Created
Status:	Not Peer Reviewed
Publication Status:	Forthcoming
Media of Output (format):	.txt
Access rights to Published version:	Open Access (Creative Commons)
Date of first compliant deposit:	6 December 2022
Date of first compliant Open Access:	7 December 2022
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID RPG-2019-078 Leverhulme Trust http://dx.doi.org/10.13039/501100000275 MR/S016023/1 UK Research and Innovation http://dx.doi.org/10.13039/100014013 713548 H2020 Marie Skłodowska-Curie Actions http://dx.doi.org/10.13039/100010665
Related URLs:	Related item in WRAP
Open Access Version:	ArXiv

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