scientific article; zbMATH DE number 3829131
asymptotic behaviourconvolution integrals of B- functionsFourier transformLCAO basislinear combination of atomic orbitalsmolecular calculationsmolecular Schrödinger equationsreduced Bessel function
Bessel and Airy functions, cylinder functions, ({}_0F_1) (33C10) Special ordinary differential equations (Mathieu, Hill, Bessel, etc.) (34B30) Computation of special functions and constants, construction of tables (65D20) Numerical solution of boundary value problems involving ordinary differential equations (65L10) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)
- Efficient and rapid evaluation of three-center two electron Coulomb and hybrid integrals using nonlinear transformations.
- Construction of new generalizations of Wynn's epsilon and rho algorithm by solving finite difference equations in the transformation order
- The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals
- The HD and H 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
- Bessel, sine and cosine functions and extrapolation methods for computing molecular multi-center integrals
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