reskit: a toolkit to determine the poles of an S-matrix

Bingham, Peter S. and Gorfinkiel, Jimena D. (2019). reskit: a toolkit to determine the poles of an S-matrix. Computer Physics Communications, 239 pp. 272–282.

DOI: https://doi.org/10.1016/j.cpc.2019.01.007

Abstract

We present the python package reskit, developed to calculate the coefficients of an analytical continuation of the S-matrix of a physical system by means of Padé approximants and, from this fit, determine the complex poles of this S-matrix. The current implementation of the program is restricted to elastic scattering, i.e. cases in which all channels have the same energy. It has been tested using as input ab initio scattering data for electron-molecule collisions obtained for energies along the real axis. The identification and characterisation of the resonances present in the systems using reskit is described and discussed.

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