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arXiv · 1806.05609

Precision and efficiency in solid-state pseudopotential calculations

Gianluca Prandini·Antimo Marrazzo·Ivano E. Castelli·Nicolas Mounet·Nicola Marzari
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Abstract

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for high-throughput materials screening ("SSSP efficiency") and high-precision materials modelling ("SSSP precision"). This latter scores highest among open-source pseudopotential libraries available in the $\Delta$-factor test of equations of states of elemental solids.

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BibTeXRIS

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari. 2018-06-14. Precision and efficiency in solid-state pseudopotential calculations. https://doi.org/10.1038/s41524-018-0127-2

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