✦ LIBER ✦

Atomic calculations with an augmented Fourier basis

✍ Scribed by Felix A. Pahl

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 186 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:1<189::aid-qua16>3.0.co;2-a

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✦ Synopsis

We present a scheme for Hartree᎐Fock and related calculations on atoms using a Fourier basis augmented by an exponential function. All multiple sums in the variational energy expression are written as single sums over combinations of multiplications and convolutions. The computational cost of the method is thus practically linear in the number of basis functions. The results compare favorably with the most precise published results of numerical grid methods and variational calculations. ᮊ 1998

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