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 approach. Thus, systems such as NaAlH(4) present a challenge which awaits the development of more reliable orbital-free kinetic energy functionals.
Frankcombe
Terry J
TJ
Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands. T.Frankecombe@chem.leidenuniv.nl
Kroes
Geert-Jan
GJ
Choly
Nicholas I
NI
Kaxiras
Efthimios
E