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Density functional formalism and correlation in semiconducting solids and polymers

  • W. J. Schneider
II. Theoretical Approaches for Ordered Systems
Part of the Lecture Notes in Physics book series (LNP, volume 113)

Abstract

A Kohn-Sham-SCF scheme for semiconductors is proposed, where the usual electron gas approximation to the exchange-correlation potential is modified by a so called Bloch factor which in turn is determined by a simple analytical model correlation functional for a semiconductor. This latter functional depends on the long wavelength limit of the dielectric function so, which can be linked to a (Jones zone) averaged gap Eg by the wellknown Penn-model, allowing that way a readjustement of the model correlation functional and so the Bloch factor for each new iteration.

Keywords

Dielectric Function Correlation Energy Random Phase Approximation Single Particle Density Matrix Density Functional Formalism 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • W. J. Schneider
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie der Friedrich Alexander-UniversitätErlangen

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