2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach

  • H. Eschrig
Part I Basic Description of Electrons and Photons in Crystals
Part of the Lecture Notes in Physics book series (LNP, volume 642)


Density functional theory for the ground state energy in its modern understanding which is free of representability problems or other logical uncertainties is reported. Emphasis is on the logical structure, while the problem of modeling the unknown universal density functional is only very briefly mentioned. Then, a very accurate and numerical effective solver for the self-consistent Kohn-Sham equations is presented and its power is illustrated. Comparison is made to results obtained with the WIEN code.


Density Functional Theory Ground State Energy Basis Optimization Core State Ground State Density 
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Authors and Affiliations

  • H. Eschrig
    • 1
  1. 1.IFW Dresden, P.O.Box 27 00 16, 01171 DresdenGermany

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