MAPW-Calculations with Screened Exchange. Application to Copper

  • H. Bross
  • H. Stöhr
Part of the The IBM Research Symposia Series book series (IRSS)


The recent calculations of energy bands from first principles point of view (1,2,3) give quite different results when different methods of approximating the Hartree-Pock exchange are used. In addition these Hartree-Fock results may be different from those one obtains when model potentials are used. Therefore, it is desirable to incorporate exchange and correlation effects within the framework of the single particle model as well as possible so that one can be confident that the results obtained reflect the quasi-particle excitations in a solid. On the other hand, as the amount of numerical work becomes extremely large, it is necessary to make simplifications the extent of which is prescribed by the computational capacity being at disposal. This paper reports results of band calculations for Cu performed by the MAPW-method and taking into account many-body effects by means of a non-local potential.


Fermi Energy Eigenvalue Spectrum Screening Constant Local Field Correction Single Particle Model 
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Copyright information

© Plenum Press, New York 1972

Authors and Affiliations

  • H. Bross
    • 1
  • H. Stöhr
    • 1
  1. 1.Sektion PhysikUniversität MünchenDeutschland

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