Abstract
We derive an analytic form of the Wang-Govind-Carter (WGC) kinetic energy density functional (KEDF) with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory (OF-DFT) calculations.
| Original language | English (US) |
|---|---|
| Article number | 045105 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 78 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jul 8 2008 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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