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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)

Abstract

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.

Keywords

Density Functional Theory Ground State Energy Basis Optimization Core State Ground State Density 
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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References

  1. 1. P. Blaha, K. Schwarz, and J. Luitz. WIEN’97, a full potential linearized augmented plane wave package for calculating crystal properties. Technical report, Technical University of Vienna, 1999.Google Scholar
  2. 2. H. Eschrig. The Fundamentals of Density Functional Theory. Edition am Gutenbergplatz, Leipzig, 2003.Google Scholar
  3. 3. L. Hedin. New method for calculating the one-particle green’s function with application to the electron-gas problem. Phys. Rev., 139:A796–A823, 1965.Google Scholar
  4. 4. L. Hedin and B.I. Lundqvist. Explicit local exchange and correlation potentials. J. Phys. C: Solid St. Phys., 4:2064–2083, 1971.Google Scholar
  5. 5. P. Hohenberg and W. Kohn. Inhomogeneous electron gas. Phys. Rev., 136:B864–B871, 1964.Google Scholar
  6. 6. K. Koepernik and H. Eschrig. Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme. Phys. Rev., B59:1743–1757, 1999.Google Scholar
  7. 7. W. Kohn and L.J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev., 140:A1133–A1138, 1965.Google Scholar

Authors and Affiliations

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

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