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High-throughput superconducting Tc predictions through density of states rescaling

Kieran Bozier1,*, Kang Wang1, Bartomeu Monserrat1, and Chris J. Pickard1,2,†

  • 1Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
  • 2Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

  • *Contact author: kb697@cam.ac.uk
  • †Contact author: cjp20@cam.ac.uk
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Phys. Rev. B 113, 064507 – Published 17 February, 2026

DOI: https://doi.org/10.1103/82zm-by55

Abstract

First-principles computational methods can predict the superconducting critical temperature Tc of conventional superconductors through the electron-phonon spectral function. Full convergence of this quantity requires Brillouin-zone integration on very dense grids, presenting a bottleneck to high-throughput screening for high-Tc systems. In this work, we show that an electron-phonon spectral function calculated at low cost on a coarse grid yields accurate Tc predictions, provided the function is rescaled to correct for the inaccurate value of the density of states at the Fermi energy on coarser grids. Compared to standard approaches, the method converges rapidly and improves the accuracy of predictions for systems with sharp features in the density of states. This approach can be directly integrated into existing materials screening workflows, enabling the rapid identification of promising candidates that might otherwise be overlooked.

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Phys. Rev. B 113, 064507– Published 17 February, 2026
  • Received 18 September 2025
  • Revised 19 January 2026
  • Accepted 26 January 2026
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