Precision and efficiency in solid-state pseudopotential calculations

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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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.
Original languageEnglish
Journaln p j Computational Materials
Issue number1
Number of pages13
Publication statusPublished - 2018

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