DFT Benchmarking

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.).
Organization: National Institute of Standards and Technology
Organization URL: https://catalog.data.gov/organization/nist
Last updated: 2017-10-20 00:00:00
Tags: DFT, Density Functional Theory, UQ, Uncertainty, bulk modulus, elastic constants, energy, energy gap, energy precision, exchange-correlation comparison, k points