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Precision and efficiency in solid-state pseudopotential calculations
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DOI：10.1038/s41524-018-0127-2.png)
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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.-factor test of equations of states of elemental solids.
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11.9
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2.4K
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