Journal article

Radial numerical integrations based on the sinc function

  • Weber, Valéry Department of Chemistry, University of Fribourg, Fribourg, Switzerland
  • Daul, Claude Department of Chemistry, University of Fribourg, Fribourg, Switzerland
  • Baltensperger, Richard Department of Mathematics, University of Fribourg, Fribourg, Switzerland
    18.10.2004
Published in:
  • Computer Physics Communications. - 2004, vol. 163, no. 3, p. 133-142
English An algorithm for the generation of adaptive radial grids used in density functional theory or quantum chemical calculations is described. Our approach is general and can be applied for the integration over Slater or Gaussian type functions with only minor modifications. The relative error of the integration is fully controlled by the algorithm within a specified range of exponential parameters and for a given principal quantum number.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Mathematics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299679
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