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Local density approximations for the energy of a periodic Coulomb model

  • O. Bokanowski
  • B. Grébert
  • N. J. Mauser
Part of the Lecture Notes in Chemistry book series (LNC, volume 74)

Abstract

We deal with local density approximations for the kinetic and exchange energy terms of a periodic Coulomb model. For the kinetic energy, we give a rigorous derivation of the usual combination of the von-Weizsäcker term and the Thomas-Fermi term in the “high density” limit. Furthermore, we justify the inclusion of the Dirac term for the exchange energy and the Slater term for the local exchange potential. Our method is based on deformations (local scaling transformat ions) of plane waves in a periodic box.

Keywords

Local Density Approximation Periodic Model Slater Determinant Coulomb System Rigorous Derivation 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • O. Bokanowski
    • 1
  • B. Grébert
    • 2
  • N. J. Mauser
    • 3
    • 4
  1. 1.LSMA (Univ. Paris 7) and LAN (Univ. Paris 6)Université Paris 7ParisFrance
  2. 2.Département de MathématiquesUniversité de NantesNANTES Cedex 03France
  3. 3.Inst. f. MathematikUniv WienWienAustria
  4. 4.Courant InstituteNYUSA

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