Degree of localization of the exchange-correlation hole and its influence on the ground-state (structural and magnetic) properties of d metals

The Perdew, Burke and Ernzerhof (PBE) generalized gradient approximation (GGA) is the most popular exchange-correlation energy used in today's ab initio studies. The GGA is tested here in relation to the intrinsic uncertainty in choosing the degree of localization of the exchange-correlation ho...

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Veröffentlicht in:	Journal of physics. Condensed matter 2001-10, Vol.13 (42), p.9463-9470
Hauptverfasser:	Blancá, E L Peltzer y, Rodríguez, C O, Shitu, J, Novikov, D L
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Electronic conduction in metals and alloys Electronic transport in condensed matter Exact sciences and technology Localization effects (anderson or weak localization) Methods of electronic structure calculations Physics Plane-wave methods (including augmented plane-wave method)
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