Nonlocal Hartree-Fock Exchange in Narrow-Band Materials

  • M. C. Böhm
Part of the Lecture Notes in Chemistry book series (LNC, volume 45)


One computational problem of CO calculations in the mean-field approximation is connected with the convergence properties of the nonlocal HF exchange which gives rise to a cos(kj) dependence in matrix elements of the Fock operator. The asymptotic behavior of exchange interactions and relevant physical consequences of real-space truncation criteria have been analyzed in simple model solids [III.40–III.45]. Ukrainski investigated exchange phenomena in a one-orbital one-electron system and found a (−1)jj−2 decay of the exchange summation. Furthermore he pointed out that divergent energy gradients, see eq. (III.59), occur at the Fermi surface leading to vanishing density of states (DOS) distributions, N(E).


Fermi Correlation Exchange Matrix Element Relevant Physical Consequence Exchange Summation Intercell Interaction 
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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • M. C. Böhm
    • 1
  1. 1.Institut für Physikalische Chemie, Physikalische Chemie IIITechnische Hochschule DarmstadtDarmstadtDeutschland

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