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

Authors

  • S.Ya. Ishchenko

Keywords:

многочастичные интегралы
базис хиллераасовского типа
ускорение сходимости

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.

New computational technologies

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Published

2006-03-03

Issue

Vol. 7 (2006): Issue 1.

Section

Section 1. Numerical methods and applications

Author Biography

S.Ya. Ishchenko

Lomonosov Moscow State University,
Faculty of Mechanics and Mathematics

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