Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations
Abstract
Accurately modeling nonadiabatic electronic energy dissipation in atomistic simulations of radiation damage remains a key challenge. Existing models often rely on arbitrary thresholds and neglect trajectory-dependent, band-structure, and nonlinear effects. A model developed by Tamm \textit{et al.} (\href{https://doi.org/10.1103/PhysRevLett.120.185501}{doi:10.1103/PhysRevLett.120.185501}) offers a nonempirical description of electronic dissipation for atomistic simulations, but has not been directly benchmarked in the electronic stopping regime. We present the first such benchmark via the comparison of atomistic simulations with experimental ion transmission experiments. The model accurately captures the magnitude and trajectory-dependence of the predicted energy losses. These results support the reliability of the model for predictive large-scale atomistic simulations of radiation cascades.
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BibTeX
@misc{kiely2026validation,
title = {{Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations}},
author = {Glen P. Kiely and Rafael Nuñez-Palacio and Andrea E. Sand},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.21559},
eprint = {2609.21559},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.21559},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Validation of an Ab Initio-Informed Electronic Stopping Model for Large-Scale Atomistic Simulations
AU - Glen P. Kiely
AU - Rafael Nuñez-Palacio
AU - Andrea E. Sand
PY - 2026
DA - 2026/09/18
PB - arXiv
DO - 10.48550/arxiv.2609.21559
UR - https://arxiv.org/abs/2609.21559
AB - Accurately modeling nonadiabatic electronic energy dissipation in atomistic simulations of radiation damage remains a key challenge. Existing models often rely on arbitrary thresholds and neglect trajectory-dependent, band-structure, and nonlinear effects. A model developed by Tamm \textit{et al.} (\href{https://doi.org/10.1103/PhysRevLett.120.185501}{doi:10.1103/PhysRevLett.120.185501}) offers a nonempirical description of electronic dissipation for atomistic simulations, but has not been directly benchmarked in the electronic stopping regime. We present the first such benchmark via the comparison of atomistic simulations with experimental ion transmission experiments. The model accurately captures the magnitude and trajectory-dependence of the predicted energy losses. These results support the reliability of the model for predictive large-scale atomistic simulations of radiation cascades.
ER -