Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the lo...

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Veröffentlicht in:	The Journal of chemical physics 2014-12, Vol.141 (22), p.224107-224107
Hauptverfasser:	Eich, F G, Hellgren, Maria
Format:	Artikel
Sprache:	eng
Schlagworte:	Correlation Dependence Discontinuity Energy Exchanging Flux density
Online-Zugang:	Volltext
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