FINITE-ELEMENT BASIS FOR THE EXPANSION OF RADIAL WAVE-FUNCTION IN QUANTUM SCATTERING CALCULATIONS

Abstract

Radial wavefunctions in quantum scattering calculations are expanded in terms of two shape functions for each finite element. This approach is the R matrix version of Kohn's variational method and also directly applicable to S matrix in the log-derivative version. The linear algebra involved amounts to solving definite banded systems. In this basis set method, R matrix or log-derivative matrix is greatly simplified and the computational effort is linearly proportional to the number of radial basis functions, promising computational efficiencies for large scale calculations. Convergences for test vases are also reasonably rapid.