Abstract
Holas and March [Phys. Rev. A51, 2040 (1995)] wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March [J. Chem. Phys. 81, 5850 (1984)] to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 693-697 |
| Number of pages | 5 |
| Journal | Physics and Chemistry of Liquids |
| Volume | 49 |
| Issue number | 5 |
| DOIs | |
| State | Published - Sep 2011 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Materials Chemistry
Keywords
- Electron density n
- Gradient quotient n'/n
- Orbital-free kinetic energy
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