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Numerical methods and programming, 2006, Volume 7, Issue 1, Pages 50–60 (Mi vmp576)  

Вычислительные методы и приложения

Evaluation of many-electron atomic integrals using a Hylleraas-type basis

S. Ya. Ishchenko

Lomonosov Moscow State University, Faculty of Mechanics and Mathematics
Abstract: A new version of the standard series expansion algorithm for calculation of one-center many-particle correlation integrals is proposed. The performance of this algorithm is considerably increased due to a special order of computation of auxiliary $W$-integrals using recurrent formulas to express one integral in terms of another integral. This technique allows one to compute an array of $W$-functions and to retain the numerical accuracy of computations by evaluating a small number of its components with the use of infinite series. Evaluation of $W$-integrals by infinite series and extrapolation procedures are also improved.
Keywords: many-particle integrals, Hylleraas-type basis, convergence acceleration.
Document Type: Article
UDC: 519.6
Language: Russian
Citation: S. Ya. Ishchenko, “Evaluation of many-electron atomic integrals using a Hylleraas-type basis”, Num. Meth. Prog., 7:1 (2006), 50–60
Citation in format AMSBIB
\Bibitem{Ish06}
\by S.~Ya.~Ishchenko
\paper Evaluation of many-electron atomic integrals using a Hylleraas-type basis
\jour Num. Meth. Prog.
\yr 2006
\vol 7
\issue 1
\pages 50--60
\mathnet{http://mi.mathnet.ru/vmp576}
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