Efficient Large-Scale STEM-EELS Simulations With Torched-TACAW
Abstract
The time auto-correlation of auxiliary wave functions (TACAW) method enables efficient simulations of ultra-low-loss electron energy loss spectra (EELS) arising from vibrational and magnon excitations. In practical applications to realistic materials systems, however, TACAW calculations become challenging due to the large system sizes required for models containing defects, interfaces, impurities, or grain boundaries, as well as the substantial computational cost and data throughput associated with molecular dynamics and multislice calculations. Here we discuss a practical methodology for large-scale TACAW simulations and present torched-TACAW, a freely available implementation of the TACAW part of the described workflow for efficient STEM-EELS simulations. The overall approach combines molecular dynamics based on foundational machine-learned interatomic potentials, partitioning of elongated supercells, and on-the-fly processing of multislice outputs in order to enable near ab initio quality simulations with tractable memory use and data flow. Using rutile TiO2 as a model system, we analyze important numerical aspects of the method, including windowing and supercell partitioning, and demonstrate atomic-resolution STEM-EELS simulations for thick samples.
Versions
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BibTeX
@misc{osmera2026efficient,
title = {{Efficient Large-Scale STEM-EELS Simulations With Torched-TACAW}},
author = {Martin Osmera and João Vaz and Paul M. Zeiger and Ján Rusz},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.02236},
eprint = {2607.02236},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.02236},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Efficient Large-Scale STEM-EELS Simulations With Torched-TACAW
AU - Martin Osmera
AU - João Vaz
AU - Paul M. Zeiger
AU - Ján Rusz
PY - 2026
DA - 2026/10/28
PB - arXiv
DO - 10.48550/arxiv.2607.02236
UR - https://arxiv.org/abs/2607.02236
AB - The time auto-correlation of auxiliary wave functions (TACAW) method enables efficient simulations of ultra-low-loss electron energy loss spectra (EELS) arising from vibrational and magnon excitations. In practical applications to realistic materials systems, however, TACAW calculations become challenging due to the large system sizes required for models containing defects, interfaces, impurities, or grain boundaries, as well as the substantial computational cost and data throughput associated with molecular dynamics and multislice calculations. Here we discuss a practical methodology for large-scale TACAW simulations and present torched-TACAW, a freely available implementation of the TACAW part of the described workflow for efficient STEM-EELS simulations. The overall approach combines molecular dynamics based on foundational machine-learned interatomic potentials, partitioning of elongated supercells, and on-the-fly processing of multislice outputs in order to enable near ab initio quality simulations with tractable memory use and data flow. Using rutile TiO2 as a model system, we analyze important numerical aspects of the method, including windowing and supercell partitioning, and demonstrate atomic-resolution STEM-EELS simulations for thick samples.
ER -