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      Pseudopotentials for high-throughput DFT calculations

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          Abstract

          The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we present design criteria and testing results for a new open-source "GBRV" ultrasoft pseudopotential library that has been optimized for use in high-throughput DFT calculations. We benchmark the GBRV potentials, as well as two other pseudopotential sets available in the literature, to all-electron calculations in order to validate their accuracy. The results allow us to draw conclusions about the accuracy of modern pseudopotentials in a variety of chemical environments.

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          Most cited references 15

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          Self-Consistent Equations Including Exchange and Correlation Effects

           Kurt W. Kohn,  L. Sham (1965)
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            Inhomogeneous Electron Gas

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              From ultrasoft pseudopotentials to the projector augmented-wave method

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                Author and article information

                Journal
                25 May 2013
                2013-08-15
                Article
                10.1016/j.commatsci.2013.08.053
                1305.5973

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Custom metadata
                Comput. Mater. Sci. 81, 446 (2014)
                9 pages, 6 figures, Supplementary information at http://www.physics.rutgers.edu/gbrv/psp_supp.pdf
                cond-mat.mtrl-sci

                Condensed matter

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