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.

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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About

  • Item ORO ID
  • 68462
  • Item Type
  • Journal Item
  • 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 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.
  • SWORD Depositor
  • Jisc Publications-Router
  • Depositing User
  • Jisc Publications-Router

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