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
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Publication:5928904
DOI10.1006/jcph.2000.6621zbMath0985.81134OpenAlexW1993614086MaRDI QIDQ5928904
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
\(ab\) initio and density functional theoryFourier transform methodmolecular structure calculationssemi-infinite oscillatory integralsSlater-type orbitals
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
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
Cites Work
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