Faculté des sciences

Radial numerical integrations based on the sinc function

Weber, Valéry ; Daul, Claude A. ; Baltensperger, Richard

In: Computer Physics Communications, 2004, vol. 163(3), p. 133-142

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... Plus

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    Summary
    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.