Mašín, Z;
Benda, J;
Gorfinkiel, JD;
Harvey, AG;
Tennyson, J;
(2020)
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method.
Computer Physics Communications
, 249
, Article 107092. 10.1016/j.cpc.2019.107092.
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Abstract
UKRmol+ is a new implementation of the time-independent UK R-matrix electron–molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian — B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photoionization are presented. The codes are freely available as a tarball from Zenodo.
| Type: | Article |
|---|---|
| Title: | UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cpc.2019.107092 |
| Publisher version: | https://doi.org/10.1016/j.cpc.2019.107092 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Scattering; photoionization; transition moments; R-matrix |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10092457 |
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