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

  • 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