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The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Francisca Sagredo1,2, María Camarasa-Gómez3,4, Francesco Ricci1,5,6

  • 1Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation
|May 8, 2025
PubMed

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