The \(HD\) and \(H\bar D\) methods for accelerating the convergence of three-center nuclear attraction and four-center two-electron Coulomb integrals over \(B\) functions and their convergence properties

DOI10.1006/jcph.2000.6621zbMath0985.81134OpenAlexW1993614086MaRDI QIDQ5928904

Hassan Safouhi

Publication date: 25 July 2001

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1006/jcph.2000.6621

zbMATH Keywords

\(ab\) initio and density functional theoryFourier transform methodmolecular structure calculationssemi-infinite oscillatory integralsSlater-type orbitals

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Related Items (2)

The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals ⋮ Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions

Uses Software

• AXIOM

Cites Work

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