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Expert Recommendation in 2023

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  • Verification efforts of density-functional theory (DFT) calculations are of crucial importance to evaluate the reliability of simulation results. In this Expert Recommendation, we suggest metrics for DFT verification, illustrating them with an all-electron reference dataset of 960 equations of state covering the whole periodic table (hydrogen to curium) and discuss the importance of improving pseudopotential codes.

    • Emanuele Bosoni
    • Louis Beal
    • Giovanni Pizzi
    Expert Recommendation

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