Non-uniform grids to accelerate electron-phonon coupling calculations for superconductivity
Abstract
Efficient and accurate evaluation of electron-phonon interactions is essential for predictive superconductivity calculations, but dense Brillouin zone sampling requirements pose a major computational bottleneck. To overcome this, we introduce an accelerated, highly scalable framework that combines a double delta truncation scheme with non-uniform Farey grids in both k and q space. The truncation strategy significantly reduces computational cost by restricting integration to states satisfying energy constraints near the Fermi level, while the Farey grids dynamically resolve sampling errors from localized scattering and stabilize convergence. Applied to elemental aluminium and several high-pressure hydrides, this combined methodology reduces computational cost by up to two orders of magnitude and yields electron-phonon coupling constants and superconducting critical temperatures Tc typically within about 5% of full-grid benchmarks. This approach overcomes sampling bottlenecks associated with dense uniform grids, making accurate, low-cost predictions of superconductivity in complex quantum materials feasible.
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BibTeX
@misc{wang2026nonuniform,
title = {{Non-uniform grids to accelerate electron-phonon coupling calculations for superconductivity}},
author = {Kang Wang and Siyu Chen and Sun-Woo Kim and Kieran Bozier and Chris Pickard and Bartomeu Monserrat},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.27718},
eprint = {2610.27718},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.27718},
}
RIS
TY - UNPB
TI - Non-uniform grids to accelerate electron-phonon coupling calculations for superconductivity
AU - Kang Wang
AU - Siyu Chen
AU - Sun-Woo Kim
AU - Kieran Bozier
AU - Chris Pickard
AU - Bartomeu Monserrat
PY - 2026
DA - 2026/10/20
PB - arXiv
DO - 10.48550/arxiv.2610.27718
UR - https://arxiv.org/abs/2610.27718
AB - Efficient and accurate evaluation of electron-phonon interactions is essential for predictive superconductivity calculations, but dense Brillouin zone sampling requirements pose a major computational bottleneck. To overcome this, we introduce an accelerated, highly scalable framework that combines a double delta truncation scheme with non-uniform Farey grids in both k and q space. The truncation strategy significantly reduces computational cost by restricting integration to states satisfying energy constraints near the Fermi level, while the Farey grids dynamically resolve sampling errors from localized scattering and stabilize convergence. Applied to elemental aluminium and several high-pressure hydrides, this combined methodology reduces computational cost by up to two orders of magnitude and yields electron-phonon coupling constants and superconducting critical temperatures Tc typically within about 5% of full-grid benchmarks. This approach overcomes sampling bottlenecks associated with dense uniform grids, making accurate, low-cost predictions of superconductivity in complex quantum materials feasible.
ER -