• Volker Eyert
Part of the Lecture Notes in Physics book series (LNP, volume 849)


This chapter sets the stage for the book by providing an overview of the various methods used for electronic structure calculations as based on density functional theory and the most common approximations coming with it. It starts mentioning the main lines of the early developments before putting emphasis on the partial-wave methods. Focus is then on spherical waves and especially the augmented spherical wave method. In addition, this chapter comprises an outline of the units used in the literature of this field and also throughout this book.


  1. 1.
    O.K. Andersen, Comments on the KKR-wavefunction; Extension of the spherical wave expansion beyond the muffin-tins, in Computational Methods in Band Theory, ed. by P.M. Marcus, J.F. Janak, A.R. Williams (Plenum Press, New York, 1971), pp. 178–182 CrossRefGoogle Scholar
  2. 2.
    O.K. Andersen, Solid State Commun. 13, 133 (1973) ADSCrossRefGoogle Scholar
  3. 3.
    O.K. Andersen, Phys. Rev. B 12, 3060 (1975) ADSCrossRefGoogle Scholar
  4. 4.
    O.K. Andersen, Linear methods in band theory, in The Electronic Structure of Complex Systems, ed. by P. Phariseau, W. Temmerman (Plenum Press, New York, 1984), pp. 11–66 CrossRefGoogle Scholar
  5. 5.
    O.K. Andersen, O. Jepsen, D. Glötzel, Canonical description of the band structures of metals, in Highlights of Condensed-Matter Theory, Proceedings of the International School of Physics “Enrico Fermi”, Course LXXXIX, ed. by F. Bassani, F. Fumi, M.P. Tosi (North-Holland, Amsterdam, 1985), pp. 59–176 Google Scholar
  6. 6.
    O.K. Andersen, O. Jepsen, M. Sob, Linearized band structure methods, in Electronic Band Structure and its Applications, ed. by M. Yussouff (Springer, Berlin, 1986), pp. 1–57 Google Scholar
  7. 7.
    O.K. Andersen, A.P. Postnikov, S.Yu. Savrasov, The muffin-tin orbital point of view, in Applications of Multiple Scattering Theory to Materials Science, ed. by W.H. Butler, P.H. Dederichs, A. Gonis, R.L. Weaver. Mat. Res. Soc. Symp. Proc., vol. 253 (1992), p. 37 Google Scholar
  8. 8.
    N.W. Ashcroft, N.D. Mermin, Solid State Physics (Holt-Saunders, Philadelphia, 1976) Google Scholar
  9. 9.
    J. Callaway, Energy Band Theory (Academic Press, New York, 1964) zbMATHGoogle Scholar
  10. 10.
    J. Callaway, Quantum Theory of the Solid State (Academic Press, Boston, 1991) Google Scholar
  11. 11.
    R.M. Dreizler, E.K.U. Gross, Density Functional Theory (Springer, Berlin, 1990) zbMATHCrossRefGoogle Scholar
  12. 12.
    H. Eschrig, Optimized LCAO Method and the Electronic Structure of Extended Systems (Springer, Berlin, 1989) Google Scholar
  13. 13.
    H. Eschrig, The Fundamentals of Density Functional Theory (Edition am Gutenbergplatz, Leipzig, 2003) zbMATHGoogle Scholar
  14. 14.
    V. Eyert, Electronic Structure of Crystalline Materials, 2nd edn. (University of Augsburg, Augsburg, 2005) Google Scholar
  15. 15.
    C.D. Gelatt Jr., H. Ehrenreich, R.E. Watson, Phys. Rev. B 15, 1613 (1977) ADSCrossRefGoogle Scholar
  16. 16.
    E.K.U. Gross, R.M. Dreizler, Density Functional Theory (Plenum Press, New York, 1995) Google Scholar
  17. 17.
    L. Hodges, R.E. Watson, H. Ehrenreich, Phys. Rev. B 5, 3953 (1972) ADSCrossRefGoogle Scholar
  18. 18.
    P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964) MathSciNetADSCrossRefGoogle Scholar
  19. 19.
    W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965) MathSciNetADSGoogle Scholar
  20. 20.
    J. Kübler, V. Eyert, Electronic structure calculations, in Electronic and Magnetic Properties of Metals and Ceramics, ed. by K.H.J. Buschow (VCH Verlagsgesellschaft, Weinheim, 1992), pp. 1–145; vol. 3A of Materials Science and Technology, ed. by R.W. Cahn, P. Haasen, E.J. Kramer (VCH Verlagsgesellschaft, Weinheim, 1991–1996) Google Scholar
  21. 21.
    T. Loucks, Augmented Plane Wave Method (Benjamin, New York, 1967) Google Scholar
  22. 22.
    R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989) Google Scholar
  23. 23.
    D.J. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer Academic, Boston, 1994) Google Scholar
  24. 24.
    H.L. Skriver, The LMTO Method (Springer, Berlin, 1984) CrossRefGoogle Scholar
  25. 25.
    M. Springborg, Density Functional Methods: Applications in Chemistry and Materials Science (Wiley, Chichester, 1997) Google Scholar
  26. 26.
    R.E. Watson, H. Ehrenreich, L. Hodges, Phys. Rev. Lett. 15, 829 (1970) ADSCrossRefGoogle Scholar
  27. 27.
    A.R. Williams, J. Kübler, C.D. Gelatt Jr., Phys. Rev. B 19, 6094 (1979) ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Volker Eyert
    • 1
  1. 1.Materials Design SARLMontrougeFrance

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