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      Assessing the performance of recent density functionals for bulk solids

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          Generalized Gradient Approximation Made Simple

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            Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

            The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect two paradigms: one- or two-electron densities and slowly varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of "Jacob's ladder" of approximations, above the local spin density and GGA rungs.
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              Relativistic total energy using regular approximations

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                Author and article information

                Journal
                PRBMDO
                Physical Review B
                Phys. Rev. B
                American Physical Society (APS)
                1098-0121
                1550-235X
                April 2009
                April 10 2009
                : 79
                : 15
                Article
                10.1103/PhysRevB.79.155107
                9868604e-83ca-4e50-b8f9-6043b8c8ab98
                © 2009

                http://link.aps.org/licenses/aps-default-license

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