ELSEPA–Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules (New Version Announcement)

Published: 27-11-2020| Version 1 | DOI: 10.17632/w4hm5vymym.1
Francesc Salvat,
Aleksander Jablonski,
Cedric J. Powell


A new version of the Fortran program ELSEPA, which calculates differential and integrated cross sections for elastic scattering of electrons and positrons, is presented. Details of the program and its applications are given in the original paper [Comput. Phys. Commun. 165 (2005) 157–190]. Dirac phase shifts are now calculated by using the recently published subroutine package RADIAL (Salvat and Fernández-Varea, 2019), which solves the radial wave equation for real or complex central potentials by means of a robust and accurate power-series method. In addition, elastic collisions with atoms in elemental solids are described by using the muffin-tin optical model potential proposed by Bote et al., (2009), which is somewhat more elaborate and flexible than that in the original ELSEPA code and allows adjusting the absorption potential to give inelastic cross sections in close agreement with empirical data. With the use of the RADIAL subroutines, the work of ELSEPA is reduced to (1) the definition of the interaction potential and (2) the summation of the partial-wave series of the scattering amplitudes. The structure of the new code has been simplified and stricter criteria for the convergence of the partial-wave series have been adopted. The distribution package includes GNUPLOT scripts for easy visualization of the calculation results. The previous version of this program (ADUS_v1_0) may be found at https://dx.doi.org/10.1016/j.cpc.2004.09.006.