Abstract
We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madden kinetic-energy functionals without going beyond linear-response theory and without introducing a density-dependent kernel. The improved functionals were tested on bulk aluminum, and excellent results were obtained. Accurate density-functional calculations using the new functionals on systems larger than one can study by traditional Kohn-Sham methods are demonstrated.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 13465-13471 |
| Number of pages | 7 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 58 |
| Issue number | 20 |
| DOIs | |
| State | Published - 1998 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics