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JMATRIX - package for relativistic J-MATRIX calculations in elastic scattering of electrons from model potentials

Syty P., Sienkiewicz J. E.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2017

Vol. 21, No 1

17--42

We present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than the Coulomb potential. In the J-matrix method, the physical scattering problem is replaced by using a well-defined model which is solved analytically. The presented software implements both non-relativistic and relativistic versions of the method, and allows calculations of scattering phase shifts as well as cross sections, in cases when the scattering potential is given through an analytical formula. We performed test calculations for the scattering potential modeled as a truncated Coulomb potential. We show that the numerical phase shifts to converge as we increase the size of the basis used to truncate the scattering potential, and that the method is suitable for calculating the total differential momentum transfer and spin polarization cross sections, using the partial-wave analysis.

Electron-argon scattering: a high angle minimum in differential cross sections

Konopińska V., Telega S., Sienkiewicz J. E.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2001

Vol. 5, No 1

13-16

Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation. Ab initio polarization and exact exchange have been included. Calculations have been performed for the low energy elastic electron scattering from argon. A very good agreement with the recent experimental data has been found.

Report on multiconfiguration-interaction calculations of transitions in lead

Horodecki P., Sienkiewicz J. E.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1998

Vol. 2, No 1

97-100

Relativistic multiconfiguration-interaction calculations of the dipole magnetic and quadruple electric transitions in the lead atom have been calculated. The computer program GRASP2 (General Relativistic Atomic Structure) has been used.