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

DOI10.1016/j.cpc.2008.10.004zbMath1198.65047OpenAlexW2063833610MaRDI QIDQ603402

Paata Tsereteli, Khatuna Kakhiani, Kakha 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

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

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Uses Software

• QUADPACK
• BRENT

Cites Work

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• Radial numerical integrations based on the sinc function
• Numerical integration for polyatomic systems
• A simple, efficient and more reliable scheme for automatic numerical integration
• Numerical Integration Over the Spherical Shell
• Quadratures on a sphere
• When Not to Use an Automatic Quadrature Routine
• On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets