We report linear-response kinetic-energy density functionals, which show significant improvement over the Wang-Teter, Perrot, Smargiassi-Madden, Wang-Govind-Carter functionals, yet still maintain (Formula presented) scaling. Numerical tests show that these functionals, which contain a double-density-dependent kernel, can reproduce the Kohn-Sham results almost exactly for several aluminum bulk phases. We further show that with a sensible choice of the uniform background density, energies of formation for the low-index aluminum surfaces, where the density variations are very large, can be reproduced to within reasonable accuracy.
|Original language||English (US)|
|Number of pages||9|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 1999|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics