Data provided by National Institute of Standards and Technology
All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.).
About this Dataset
Updated: 2024-02-22
Metadata Last Updated:
2017-10-20 00:00:00
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| Title | DFT Benchmarking |
|---|---|
| Description | All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.). |
| Modified | 2017-10-20 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Density Functional Theory , DFT , Uncertainty , UQ , exchange-correlation comparison , k points , energy precision , energy , elastic constants , energy gap , bulk modulus |
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"fn": "Francesca Tavazza"
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"title": "DFT Benchmarking",
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}
