title: Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation.
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.
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.|Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: Rafael
authors.initials: R
authors.lastname: Sarmiento-Pérez
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.|Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility , Max-Wien-Platz 1, 07743 Jena, Germany.
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon , F-69622 Cedex Villeurbanne, France.|Institut für Physik, Martin-Luther-Universität Halle-Wittenberg , D-06099 Halle, Germany.
authors.forename: Miguel A L
authors.initials: MA
authors.lastname: Marques