Published in

American Institute of Physics, The Journal of Chemical Physics, 6(158), 2023

DOI: 10.1063/5.0137137

Links

Tools

Export citation

Search in Google Scholar

Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

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 modeling 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 modeling coupled electron-nuclear dynamics at metal surfaces, especially for highly energetic scattering events.