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.
|Number of pages
|Physical Review B - Condensed Matter and Materials Physics
|Published - 1998
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics