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Sarmiento-Pérez R, Botti S, Marques MA. Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation. J Chem Theory Comput. 2015;11(8):3844-50doi: 10.1021/acs.jctc.5b00529.
Sarmiento-Pérez, R., Botti, S., & Marques, M. A. (2015). Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation. Journal of chemical theory and computation, 11(8), 3844-50. https://doi.org/10.1021/acs.jctc.5b00529
Sarmiento-Pérez, Rafael, et al. "Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation." Journal of chemical theory and computation vol. 11,8 (2015): 3844-50. doi: https://doi.org/10.1021/acs.jctc.5b00529
Sarmiento-Pérez R, Botti S, Marques MA. Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation. J Chem Theory Comput. 2015 Aug 11;11(8):3844-50. doi: 10.1021/acs.jctc.5b00529. PMID: 26574465.
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J Chem Theory Comput. 2015 Aug 11;11(8):3844-50. doi: 10.1021/acs.jctc.5b00529.

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation.

Journal of chemical theory and computation

Rafael Sarmiento-Pérez, Silvana Botti, Miguel A L Marques

Affiliations

  1. Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.
  2. Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.
  3. Institut für Physik, Martin-Luther-Universität Halle-Wittenberg , D-06099 Halle, Germany.

PMID: 26574465 DOI: 10.1021/acs.jctc.5b00529

Abstract

We present a semiempirical exchange-correlation functional for density functional theory tailored to calculate energies of formation of solids. It has the same form of a Perdew-Burke-Ernzerhof functional, but three parameters have been fitted to reproduce experimental energies of formation of a representative set of binaries. The quality of the obtained functional has then been assessed for a control set of binary and ternary compounds. Our functional succeeds in reducing the error of the Perdew-Burke-Ernzerhof generalized gradient approximation for energies of formation by a factor of 2. Furthermore, this result is achieved preserving the quality of the optimized geometry.

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