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Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
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Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2023) Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics, 158 (6). 064101 . doi:10.1063/5.0137137 ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/5.0137137
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: | Journal Article | ||||||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry Q Science > QP Physiology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||
| Library of Congress Subject Headings (LCSH): | Metals -- Surfaces, Molecular dynamics -- Mathematical models, Exciton theory | ||||||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||||||
| Publisher: | American Institute of Physics | ||||||||||||
| ISSN: | 0021-9606 | ||||||||||||
| Official Date: | 8 February 2023 | ||||||||||||
| Dates: |
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| Volume: | 158 | ||||||||||||
| Number: | 6 | ||||||||||||
| Article Number: | 064101 | ||||||||||||
| DOI: | 10.1063/5.0137137 | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2023) Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics . and may be found at https://doi.org/10.1063/5.0137137 | ||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
| Copyright Holders: | © 2023 Author(s). Published under an exclusive license by AIP Publishing. | ||||||||||||
| Date of first compliant deposit: | 19 January 2023 | ||||||||||||
| Date of first compliant Open Access: | 23 January 2023 | ||||||||||||
| RIOXX Funder/Project Grant: |
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