Published January 2010
| Version v1
Journal article
Pauli potential in terms of kinetic energy density and electron density in the leading Coulombic term of the nonrelativistic 1/Z expansion of spherical atomic ions
Creators
- 1. Oxford University, Oxford (United Kingdom)
- 2. Department of Physics, University of Antwerp, Antwerp (Belgium)
- 3. Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen (Hungary)
Description
The Pauli potential VP in density functional theory is known to be the difference between the functional derivative of the single-particle kinetic energy Ts[n] with respect to the electron density n and its von Weizsaecker counterpart. For the leading Coulombic term in the 1/Z expansion for spherical atomic ions, VP[n] is written in terms of the kinetic energy density plus n(r) and its low-order derivatives. For comparison, the example of an arbitrary number of closed shells with purely harmonic confinement is also treated.
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 81
- Journal Issue
- 1
- Journal Page Range
- p. 014502-014502.2
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41117584
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ATOMIC IONS; COMPARATIVE EVALUATIONS; CONFINEMENT; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRON DENSITY; KINETIC ENERGY; PARTICLES; POTENTIALS; SPHERICAL CONFIGURATION
- Descriptors DEC
- CALCULATION METHODS; CHARGED PARTICLES; CONFIGURATION; ENERGY; EVALUATION; IONS; PHYSICAL PROPERTIES; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2010 The American Physical Society