Abstract

The efficiency of the LAPW basis derives from its use of carefully chosen representations of the wavefunctions in different regions. In particular, a spherical harmonics expansion on a radial mesh is used inside the spheres and a planewave expansion outside. With this choice, rapid variations of the wavefunctions inside the spheres pose no particular problems, and accordingly the method is well suited to all-electron calculations (i.e. no pseudopotential) as well as d- and f-electron materials. However, rapidly varying wavefunctions imply rapidly varying charge densities and potentials, and this requires that the representations of the charge density and potential be equally flexible.

Keywords

Charge Density Core State Secular Equation Reciprocal Lattice Vector Total Energy Calculation 
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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Copyright information

© Springer Science+Business Media New York 1994

Authors and Affiliations

  • David J. Singh
    • 1
  1. 1.Naval Research LaboratoryUSA

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