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
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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
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- English
- Classification
- Mathematics
- License
- License undefined
- Identifiers
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- RERO DOC 4787
- DOI 10.1016/j.cpc.2004.08.008
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299679
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