Abstract
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) |
|---|---|
| Pages (from-to) | 16350-16358 |
| Number of pages | 9 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 60 |
| Issue number | 24 |
| DOIs | |
| State | Published - 1999 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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