Accurate and efficient protocols for high-throughput first-principles materials simulations.

Authors

Gabriel de Miranda Nascimento, Flaviano José Dos Santos, Marnik Bercx, Davide Grassano, Giovanni Pizzi, Nicola Marzari

Published in

npj computational materials. Volume 12. Issue 1. Pages 272. Epub Apr 29, 2026.

Abstract

Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major challenge in these efforts is to automate the selection of parameters used by simulation codes to deliver numerical precision and computational efficiency. Here, we propose a rigorous methodology to assess the quality of self-consistent DFT calculations with respect to smearing and k-point sampling across a wide range of crystalline materials. For this goal, we develop criteria to reliably estimate average errors on total energies, forces, and other properties as a function of the desired computational efficiency, while consistently controlling k-point sampling errors. The present results provide automated protocols (named standard solid-state protocols or SSSPr) for selecting optimized parameters based on different choices of precision and efficiency tradeoffs. These are available through open-source tools that range from interactive input generators for DFT codes to high-throughput workflows.

PMID:
42601954
Bibliographic data and abstract were imported from PubMed on 15 Aug 2026.

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