Performance of the strongly constrained and appropriately normed density functional for solid-state materials

Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One op...

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Veröffentlicht in:	Physical review materials 2018-06, Vol.2 (6), Article 063801
Hauptverfasser:	Isaacs, Eric B., Wolverton, Chris
Format:	Artikel
Sprache:	eng
Schlagworte:	MATERIALS SCIENCE
Online-Zugang:	Volltext
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