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 (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 no. 107092.

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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• Jisc Publications-Router
• Depositing User
• Jisc Publications-Router