The PairInteraction toolkit for modeling Rydberg physics in alkali and alkaline-earth-like atoms
Abstract
Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their single-atom properties and mutual interactions is essential for interpreting experiments and designing new architectures. We present a unified theoretical framework for Rydberg atoms and their interactions based on multi-channel quantum defect theory (MQDT) and static electromagnetic Green’s tensors. MQDT provides a precise description of Rydberg states of divalent atoms such as strontium and ytterbium, while the Green’s tensor formalism provides a general and flexible approach for calculating interactions between two Rydberg atoms in arbitrary geometries, including modifications induced by nearby surfaces. We implement this framework in an updated version of the open-source toolkit PairInteraction [Weber et al., J. Phys. B 50 (2017)]. The implementation leverages high-performance libraries and achieves speedups of one order of magnitude for pair-potential calculations compared to prior software. We demonstrate the capabilities of the toolkit through example applications to divalent atoms and show excellent agreement with experimental data for an exemplary Stark map of 174 Yb. The modular software architecture enables the community to extend it further.
Versions
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BibTeX
@article{mogerle2026pairinteraction,
title = {{The PairInteraction toolkit for modeling Rydberg physics in alkali and alkaline-earth-like atoms}},
author = {Johannes Mögerle and Frederic Hummel and Alicia Keil and Tangi Legrand and Eduard J. Braun and Henri Menke and Jonathan King and Beatriz Olmos and Sebastian Hofferberth and Hans Peter Büchler and Sebastian Weber},
journal = {Scientific Reports},
year = {2026},
month = oct,
doi = {10.1038/s41598-026-72921-0},
url = {https://www.nature.com/articles/s41598-026-72921-0},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - The PairInteraction toolkit for modeling Rydberg physics in alkali and alkaline-earth-like atoms
AU - Johannes Mögerle
AU - Frederic Hummel
AU - Alicia Keil
AU - Tangi Legrand
AU - Eduard J. Braun
AU - Henri Menke
AU - Jonathan King
AU - Beatriz Olmos
AU - Sebastian Hofferberth
AU - Hans Peter Büchler
AU - Sebastian Weber
PY - 2026
DA - 2026/10/08
JO - Scientific Reports
DO - 10.1038/s41598-026-72921-0
UR - https://www.nature.com/articles/s41598-026-72921-0
AB - Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their single-atom properties and mutual interactions is essential for interpreting experiments and designing new architectures. We present a unified theoretical framework for Rydberg atoms and their interactions based on multi-channel quantum defect theory (MQDT) and static electromagnetic Green’s tensors. MQDT provides a precise description of Rydberg states of divalent atoms such as strontium and ytterbium, while the Green’s tensor formalism provides a general and flexible approach for calculating interactions between two Rydberg atoms in arbitrary geometries, including modifications induced by nearby surfaces. We implement this framework in an updated version of the open-source toolkit PairInteraction [Weber et al., J. Phys. B 50 (2017)]. The implementation leverages high-performance libraries and achieves speedups of one order of magnitude for pair-potential calculations compared to prior software. We demonstrate the capabilities of the toolkit through example applications to divalent atoms and show excellent agreement with experimental data for an exemplary Stark map of ^174 Yb. The modular software architecture enables the community to extend it further.
SN - 2045-2322
ER -