Description of an LAPW DF Program (WIEN95)

  • Karlheinz Schwarz
  • Peter Blaha
Part of the Lecture Notes in Chemistry book series (LNC, volume 67)


Band structure calculations based on density functional (DF) theory using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN95 code are discussed, mainly in terms of available features but including a few examples. Recent improvements over the local density approximation (LDA), in the form of generalized gradient approximations (GGAs), are mentioned. The calculation of atomic forces allows relaxation of atomic positions and molecular dynamics simulations, in systems with complicated crystal structures, including metallic systems.

Key words

Density functional theory Bandstructure Local Density Approximation (LDA) Generalized Gradient Approximation (GGA) Linearized Augmented Plane Wave (LAPW) Atomic forces 


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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Karlheinz Schwarz
    • 1
  • Peter Blaha
    • 1
  1. 1.Institut für Technische ElektrochemieTechnische Universität WienViennaAustria

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