High-order Newton-Cotes integration methods in scattering theory (Q1107290)

The paper is devoted to the issue of finding a numerical integration technique which is both accurate and efficient for the evaluation of integrals of the form \(I=<\alpha | V(GV)^ n| \beta >,\) where V is, in general, a nonlocal and non-spherically symmetrical interaction potential and G is a non-local Green's function. Newton-Cotes integration formulas of order 1, 2, 4, 8, 16 are derived and first applied to a simple model integration which illustrates the rapid convergence of the high-order rules. The high-order integration formulas are then applied to the fixed-nuclei two-state coupled-channel calculation of the photoionization of \(N_ 2.\) A simple algorithm is generated for determining the best order of integration to be used in each integration region based on the fact that the high-order integration rules converge best if the ratio r(last)/r(first), where r(last) and r(first) are the upper and lower endpoints of the integration region, respectively, remains below a certain consistent value.