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On numerical computation of integrals with integrands of the form f(x)sin(w/xr) on [0, 1]

โœ Scribed by A. Ihsan Hascelik


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
506 KB
Volume
223
Category
Article
ISSN
0377-0427

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โœฆ Synopsis


With existing numerical integration methods and algorithms it is difficult in general to obtain accurate approximations to integrals of the form

where f is a sufficiently smooth function on [0, 1]. Gautschi has developed software (as scripts in Matlab) for computing these integrals for the special case r = ฯ‰ = 1. In this paper, an algorithm (as a Mathematica program) is developed for computing these integrals to arbitrary precision for any given values of the parameters in a certain range. Numerical examples are given of testing the performance of the algorithm/program.


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A compact, yet accurate, and strictly virial-compliant ab initio electronic wavefunction for ground-state Li 2 is exploited for a study of the molecule's electronic structure and electron density. Symmetry-breaking problems that emerge at the single-configuration level are solved in a multiconfigura