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Physics
Calculation of atomic integrals with exponentialy correlated functions
V. V. Nechaev, O. D. Ziganshina, N. K. Suchkova Saratov State Technical University
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.
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
Linking options:
https://www.mathnet.ru/eng/isuph125 https://www.mathnet.ru/eng/isuph/v12/i1/p18
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