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

DOI10.1016/J.CPC.2010.03.019MaRDI QIDQ547053zbMATH OpenOpenAlexFDO

Authors 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

\texttt{C library}ab initio calculationsatomic nuclear positionsCoulomb interactionexchange interactionsexchange-correlation functionalsfour-center electron repulsion integralsFourier transformsnumerical examples

Mathematics Subject Classification ID

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

Recommendations

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• Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
• Electron repulsion integrals for self-energy calculations
• Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II: Four-electron integrals

Cites work

• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• Fast spherical Bessel transform via fast Fourier transform and recurrence formula
• scientific article; zbMATH DE number 3122387 (Why is no real title available?)
• scientific article; zbMATH DE number 3213608 (Why is no real title available?)
• Numerical Fourier and Bessel transforms in logarithmic variables

Cited in

(5)

• irbasis: open-source database and software for intermediate-representation basis functions of imaginary-time Green's function
• Stochastic hyperfine interactions modeling library -- version 2
• Efficient CPU and GPU implementations of multicenter integrals over long-range operators using cartesian Gaussian functions
• LIBAMI: implementation of algorithmic Matsubara integration
• \texttt{Libra}: a package for transformation of differential systems for multiloop integrals

Describes a project that uses

Uses Software

• FFTW
• LIBERI

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