Accurate and efficient protocols for high-throughput first-principles materials simulations
Year: 2026
Type: article
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.
Source: npj Computational Materials
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
Funders: National Science Foundation, École Polytechnique Fédérale de Lausanne, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Centro Svizzero di Calcolo Scientifico, National Supercomputing Centre Singapore, National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials
OpenAlex ID: W7159924859