Precision and efficiency in solid-state pseudopotential calculations

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 verificati...

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Veröffentlicht in:	npj computational materials 2018-12, Vol.4 (1), p.1-13, Article 72
Hauptverfasser:	Prandini, Gianluca, Marrazzo, Antimo, Castelli, Ivano E., Mounet, Nicolas, Marzari, Nicola
Format:	Artikel
Sprache:	eng
Schlagworte:	639/301/1034/1037 639/301/1034/1038 Characterization and Evaluation of Materials Chemistry and Materials Science Computational Intelligence Computing time Equations of state Libraries Materials Science Mathematical and Computational Engineering Mathematical and Computational Physics Mathematical Modeling and Industrial Mathematics Solid state Theoretical
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