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Izvestiya of Saratov University. Physics, 2012, Volume 12, Issue 1, Pages 18–25
DOI: https://doi.org/10.18500/1817-3020-2012-12-1-18-25
(Mi isuph125)
 

Physics

Calculation of atomic integrals with exponentialy correlated functions

V. V. Nechaev, O. D. Ziganshina, N. K. Suchkova

Saratov State Technical University
References:
Abstract: A new type of correlation atomic integrals occurring in variation energy calculations of three-particle Coulomb systems is studied. A integrand in them along with an interparticle distance linear term under an exponent additionally contains a quadratic term. It is demonstrated that these integrals are analytically expressed through Faddeeva function of a pure imaginary argument and its derivatives. A stable and fast algorithm for calculation of Faddeeva function derivatives to the twentieth order is developed. The test values of the studied special functions are provided.
Keywords: atomic integrals, three-particle Coulomb systems, derivatives of Faddeeva function, stable algorithm for calculation.
Document Type: Article
UDC: 539.182/.184, 519.677
Language: Russian
Citation: V. V. Nechaev, O. D. Ziganshina, N. K. Suchkova, “Calculation of atomic integrals with exponentialy correlated functions”, Izv. Sarat. Univ. Physics, 12:1 (2012), 18–25
Citation in format AMSBIB
\Bibitem{NecZigSuc12}
\by V.~V.~Nechaev, O.~D.~Ziganshina, N.~K.~Suchkova
\paper Calculation of atomic integrals with exponentialy correlated functions
\jour Izv. Sarat. Univ. Physics
\yr 2012
\vol 12
\issue 1
\pages 18--25
\mathnet{http://mi.mathnet.ru/isuph125}
\crossref{https://doi.org/10.18500/1817-3020-2012-12-1-18-25}
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    Izvestiya of Saratov University. Physics
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