Envelope Functions and Structure Constants

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


The implementation of state-of-the-art first principles methods requires a lot of mathematical tools and numerical algorithms, some of which are of a more general nature but some of which are closely related to a particular method. This chapter introduces the most important mathematical functions entering the various augmented spherical wave methods and sketches the basic ideas of their efficient calculations. Among these are well-known functions such as spherical Bessel functions and functions specific to spherical-wave based methods such as the structure constants, which are usually evaluated with the help of the Ewald method.


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

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

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