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Numerical methods and programming, 2006, Volume 7, Issue 1, Pages 50–60
(Mi vmp576)
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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.
Citation:
S. Ya. Ishchenko, “Evaluation of many-electron atomic integrals using a Hylleraas-type basis”, Num. Meth. Prog., 7:1 (2006), 50–60
Linking options:
https://www.mathnet.ru/eng/vmp576 https://www.mathnet.ru/eng/vmp/v7/i1/p50
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Statistics & downloads: |
Abstract page: | 75 | Full-text PDF : | 39 |
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