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Computational study demonstrates efficient norm-conserving pseudopotentials across transition metals and rare-earth elements, suggesting major reductions in plane-wave calculation costs.
We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, {α}-quartz, rutile, and cerium.
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Troullier et al. (1991) studied this question.
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