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Orbital-Free Density Functional Theory applied to NaAlH4

Frankcombe, Terry; Kroes, G; Choly, Nicholas I; Kaxiras, Efthimios


We present the application of orbital-free density functional theory (OF-DFT) to NaAlH 4, a potential hydrogen storage material, and related systems. Although the simple Al and NaH structures are reproduced reasonably well by OF-DFT, the approach fails for the more complex NaAlH 4 structure. Calculations on AlH 3 show that the failure to describe the Al-H interaction is related to the kinetic energy functionals used rather than the local pseudopotentials which are required within the OF-DFT...[Show more]

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp050191y


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