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JOURNALS // Numerical methods and programming // Archive

Num. Meth. Prog., 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.

UDC: 519.6



© Steklov Math. Inst. of RAS, 2024