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Mašin, Zdeněk; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G. and Tennyson, Jonathan
(2020).
DOI: https://doi.org/10.1016/j.cpc.2019.107092
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.
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- Item ORO ID
- 68462
- Item Type
- Journal Item
- ISSN
- 0010-4655
- Project Funding Details
-
Funded Project Name Project ID Funding Body Not Set EP/G055556/1 EPSRC (Engineering and Physical Sciences Research Council) UK R-matrix Atomic and Molecular Physics HPC Code Development Project (UK-RAMP). (SP-08-184-JG) EP/G055599/1 EPSRC (Engineering and Physical Sciences Research Council) Not Set EP/P022146/1 EPSRC (Engineering and Physical Sciences Research Council) Not Set EP/R029342/1 EPSRC (Engineering and Physical Sciences Research Council) Not Set eCSE01-13 eCSE Not Set eCSE08-7 eCSE Not Set eCSE13-14 eCSE - Keywords
- Scattering; Photoionization; Transition moments; R-matrix
- Academic Unit or School
-
Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM) - Research Group
- Physics
- Copyright Holders
- © 2019 Elsevier B.V.
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