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DFT Benchmarking

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
Date Created: N/A
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Data Provided by:
Density functional theory
Dataset Owner: N/A

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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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    "language": [
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    "title": "DFT Benchmarking",
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            "mediaType": "text\/plain",
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}

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