\texttt{LIBERI}: Library for numerical evaluation of electron-repulsion integrals

DOI10.1016/j.cpc.2010.03.019zbMath1219.65033OpenAlexW2046789313MaRDI QIDQ547053

Masayuki Toyoda, Taisuke Ozaki

Publication date: 30 June 2011

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.03.019

zbMATH Keywords

Fourier transformsnumerical examplesab initio calculationsCoulomb interaction\texttt{C library}atomic nuclear positionsexchange interactionsexchange-correlation functionalsfour-center electron repulsion integrals

Mathematics Subject Classification ID

Nuclear physics (81V35) Approximate quadratures (41A55) Numerical quadrature and cubature formulas (65D32) Packaged methods for numerical algorithms (65Y15)

Uses Software

• FFTW
• LIBERI

Cites Work

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• Fast spherical Bessel transform via fast Fourier transform and recurrence formula
• Numerical Fourier and Bessel transforms in logarithmic variables
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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