A program to generate a basis set adaptive radial quadrature grid for density functional theory

DOI10.1016/J.CPC.2008.10.004MaRDI QIDQ603402zbMATH OpenOpenAlexFDO

Authors Khatuna Kakhiani, Kakha Tsereteli, P. Tsereteli

Publication date 6 November 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2008.10.004

zbMATH Keywords

Gaussian quadraturedensity functional theoryadaptive grid generationautomatic quadrature routineradial quadrature

Mathematics Subject Classification ID

Numerical integration (65D30) Molecular physics (81V55)

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Cites work

• scientific article; zbMATH DE number 3802727 (Why is no real title available?)
• scientific article; zbMATH DE number 3247704 (Why is no real title available?)
• scientific article; zbMATH DE number 3251076 (Why is no real title available?)
• scientific article; zbMATH DE number 3388498 (Why is no real title available?)
• A simple, efficient and more reliable scheme for automatic numerical integration
• Numerical Integration Over the Spherical Shell
• Numerical integration for polyatomic systems
• On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets
• Quadratures on a sphere
• Radial numerical integrations based on the sinc function
• When Not to Use an Automatic Quadrature Routine

Cited in

(6)

• Radial numerical integrations based on the sinc function
• On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets
• QUALITY: A program to assess basis set quality
• An efficient nonclassical quadrature for the calculation of nonresonant nuclear fusion reaction rate coefficients from cross section data
• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• The computation of radial integrals with nonclassical quadratures for quantum chemistry and other applications

Describes a project that uses

Uses Software

• BRENT
• QUADPACK

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