Related Experiment Video
Updated: Aug 16, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Accurate and efficient protocols for high-throughput first-principles materials simulations
Gabriel de Miranda Nascimento1,2,3, Flaviano José Dos Santos2,3,4, Marnik Bercx2,3
1Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Npj Computational Materials
|August 15, 2026
Summary
This study introduces automated protocols for selecting simulation parameters in materials discovery, balancing precision and computational efficiency for density functional theory (DFT) calculations.
Area of Science:
- Computational Materials Science
- Solid-State Physics
- Quantum Chemistry
Background:
- High-throughput simulations accelerate materials discovery.
- Automating parameter selection for density functional theory (DFT) calculations is crucial for precision and efficiency.
- Current methods lack automated quality assessment for DFT parameters.
Purpose of the Study:
- To develop a rigorous methodology for assessing DFT calculation quality.
- To automate the selection of smearing and k-point parameters for crystalline materials.
- To provide protocols for optimizing precision-efficiency tradeoffs in DFT simulations.
Main Methods:
- Developed criteria to estimate average errors in total energies and forces.
- Focused on controlling k-point sampling errors.
- Assessed calculation quality across diverse crystalline materials.
Main Results:
- Proposed automated protocols (SSSPr) for parameter selection.
- Established reliable error estimation for DFT properties.
- Demonstrated control over k-point sampling errors.
Conclusions:
- The developed methodology enables automated, optimized parameter selection for DFT.
- Open-source tools facilitate the implementation of these protocols.
- This work advances efficient and accurate computational materials discovery.
