Orbital-Free Density Functional Theory applied to NaAlH4
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]
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|Source:||Journal of Physical Chemistry B|
|01_Frankcombe_Orbital-Free_Density_2005.pdf||310.68 kB||Adobe PDF||Request a copy|
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