Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions (Q1604433)
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| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions |
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Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions (English)
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4 July 2002
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The author discusses numerical methods for the two-electron, four-center Coulomb integrals which arise in molecular structure calculations. Speed of calculation is the key aim in this field since millions of such integrals are required for molecules of interest. It amounts to improving the convergence of semi-infinite, rapidly oscillating integrals. The author presents a new, efficient method which is based on a nonlinear transformation and some useful properties of the spherical Bessel, reduced Bessel and sine functions. The efficiency of the new method is supported both by a theoretical analysis and extensive numerical tests.
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Bessel functions
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numerical examples
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two-electron, four-center Coulomb integrals
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molecular structure
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convergence
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oscillating integrals
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nonlinear transformation
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sine functions
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