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UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

Mašin, Zdeněk; Benda, Jakub; Gorfinkiel, Jimena D.; Harvey, Alex G. and Tennyson, Jonathan (2019). 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 no. 107092.

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DOI (Digital Object Identifier) Link: https://doi.org/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.

Item Type: Journal Item
Copyright Holders: 2019 Elsevier B.V.
ISSN: 0010-4655
Project Funding Details:
Funded Project NameProject IDFunding Body
Not SetEP/G055556/1EPSRC (Engineering and Physical Sciences Research Council)
UK R-matrix Atomic and Molecular Physics HPC Code Development Project (UK-RAMP). (SP-08-184-JG)EP/G055599/1EPSRC (Engineering and Physical Sciences Research Council)
Not SetEP/P022146/1EPSRC (Engineering and Physical Sciences Research Council)
Not SetEP/R029342/1EPSRC (Engineering and Physical Sciences Research Council)
Not SeteCSE01-13eCSE
Not SeteCSE08-7eCSE
Not SeteCSE13-14eCSE
Keywords: Scattering; Photoionization; Transition moments; R-matrix
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Research Group: Physics
Item ID: 68462
SWORD Depositor: Jisc Publications-Router
Depositing User: Jisc Publications-Router
Date Deposited: 11 Dec 2019 09:13
Last Modified: 18 Mar 2020 19:17
URI: http://oro.open.ac.uk/id/eprint/68462
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