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

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

2008-03-26

arxiv.org/abs/0803.3754v2

Physics

Condensed Matter

Materials Science

Revised version

Scientific paper

10.1088/1751-8113/41/48/485205

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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