Spin signature of nonlocal-correlation binding in metal organic frameworks

We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on a range of spin systems. We investigate in detail the role...

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Veröffentlicht in:	arXiv.org 2015-09
Hauptverfasser:	Thonhauser, T, Zuluaga, S, Arter, C A, Berland, K, Schröder, E, Hyldgaard, P
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Correlation Density Diamagnetism Iron Magnets Manganese Metal-organic frameworks Nickel Physics - Materials Science Physics - Mesoscale and Nanoscale Physics
Online-Zugang:	Volltext
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