Published August 29, 2005 | Version v1
Journal article Metadata-only

Cusp conditions for non-interacting kinetic energy density of the density functional theory

Creators

  • 1. German Cancer Research Center, Department of Molecular Biophysics, D-69120 Heidelberg (Germany)
  • 2. Department of Theoretical Physics, University of Debrecen, and Atomic and Molecular Physics Research Group of the Hungarian Academy of Sciences, H-4010 Debrecen (Hungary)
  • 3. School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India)

Description

Cusp relations for the kinetic energy density are derived for the ground and excited states of atoms, ions or molecules. The two most frequently used kinetic energy density expressions imply different behaviour at the nuclei

Additional details

Identifiers

DOI
10.1016/j.physleta.2005.05.101;
PII
S0375-9601(05)00921-7;

Publishing Information

Journal Title
Physics Letters. A
Journal Volume
344
Journal Issue
1
Journal Page Range
p. 1-6
ISSN
0375-9601
CODEN
PYLAAG

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
37040140
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ATOMS; CUSPED GEOMETRIES; DENSITY FUNCTIONAL METHOD; ENERGY DENSITY; EXCITED STATES; GROUND STATES; IONS; KINETIC ENERGY; MOLECULES
Descriptors DEC
CALCULATION METHODS; CHARGED PARTICLES; ENERGY; ENERGY LEVELS; MAGNETIC FIELD CONFIGURATIONS; OPEN CONFIGURATIONS; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.