Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers

DOI10.1088/1751-8113/41/48/485205MaRDI QIDQ3548674zbMATH OpenOpenAlexFDO

Authors Thomas A. Niehaus, J. Fernández Rico, Rafael Lopez

Publication date 16 December 2008

Published in Journal of Physics A: Mathematical and Theoretical (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0803.3754

Mathematics Subject Classification ID

Fourier and Fourier-Stieltjes transforms and other transforms of Fourier type (42A38) Numerical methods for trigonometric approximation and interpolation (65T40) Interacting particle systems in time-dependent statistical mechanics (82C22)

Abstract: Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be numerically stable for a wide range of geometrical parameters and momenta. Details of the implementation are presented together with benchmark data for representative integrals. We also discuss the assets and drawbacks of alternative algorithms available and analyze the numerical efficiency of the new scheme.

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