Accurate and efficient protocols for high-throughput first-principles materials simulations
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915229446701056 |
|---|---|
| author | Nascimento, Gabriel de Miranda Santos, Flaviano José dos Bercx, Marnik Grassano, Davide Pizzi, Giovanni Marzari, Nicola |
| author_facet | Nascimento, Gabriel de Miranda Santos, Flaviano José dos Bercx, Marnik Grassano, Davide Pizzi, Giovanni Marzari, Nicola |
| contents | 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 SSSP) 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_03962 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Accurate and efficient protocols for high-throughput first-principles materials simulations Nascimento, Gabriel de Miranda Santos, Flaviano José dos Bercx, Marnik Grassano, Davide Pizzi, Giovanni Marzari, Nicola Materials Science 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 SSSP) 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. |
| title | Accurate and efficient protocols for high-throughput first-principles materials simulations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.03962 |