ISSN:
1432-2234
Schlagwort(e):
Numerical integration
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract An analysis of a method for the numerical evaluation of the integral $$\int\limits_a^b { f\left( x \right)} dx$$ is presented. The method introduces a change of variable, x = x(q), with the property that d nx/dqnis zero at x = a, x = b for n = 0, 1, 2,... N, where N is an integer to be chosen. The Euler-Maclaurin formula shows that the resulting integral in the variable q is ideally suited for numerical integration, using equally spaced points and equal weights in q-space. Examples are given for various integrals which occur in quantum chemistry and applications to more than one dimension are discussed.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00526508
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