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Phys. Rev. B 75, 193104 (2007) [4 pages]

Exchange and correlation near the nucleus in density functional theory

Zhixin Qian
Department of Physics, Peking University, Beijing 100871, China
Received 29 January 2007; revised 27 March 2007; published 17 May 2007

The linear term of the near-nucleus expansion of the spherically averaged exchange-correlation potential [overline  upsilon ]xc(r) in density functional theory (DFT) is shown to be nonzero and to arise solely from the correlation-kinetic effects. Analytical expressions for it and for those of the separate exchange upsilonx(r) and correlation upsilonc(r) potentials are derived. The results were also obtained recently via quantal DFT, but here are obtained via ordinary Hohenberg-Kohn-Sham DFT. It is further pointed out that the linear term in upsilonxc(r) arising mainly from upsilonc(r) is rather small, and upsilonxc(r) therefore has a nearly quadratic structure near the nucleus. Implications of the results for the construction of the Kohn-Sham system are discussed and examples are given.

©2007 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevB.75.193104
DOI: 10.1103/PhysRevB.75.193104
PACS: 71.15.Mb; 31.15.Ew; 71.10.-w
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 71.10.-w
    Theories and models of many electron systems in condensed matter
  • YEAR: 2007
KEYWORDS: exchange interactions (electron), electron correlations, density functional theory

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