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

Abstract

UKRmol+ is a new implementation of the 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 photionisation are presented. The codes are freely available as a tarball from Zenodo.

79 pages, 12 figures

References in corpus (8)

• The R-matrix theory
• RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrodinger equation for general, multi-electron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses
• R-matrix calculation of electron collisions with electronically excited O2 molecules
• Low and intermediate energy electron collisions with the C${}_2^{-}$ molecular anion
• Low-temperature chemistry using the R-matrix method
• Electron correlations and pre-collision in the re-collision picture of high harmonic generation
• A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI
• CDENPROP: Transition matrix elements involving continuum states

Cited by in corpus (13)

• RMT: R-matrix with time-dependence. Solving the semi-relativistic, time-dependent Schrodinger equation for general, multi-electron atoms and molecules in intense, ultrashort, arbitrarily polarized laser pulses
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• Benchmark Calculations of Electron Impact Electronic Excitation of the Hydrogen Molecule
• Multi-photon above threshold ionization of multi-electron atoms and molecules using the R-matrix approach
• Analysis of RABITT time delays using the stationary multi-photon molecular R-matrix approach
• General Time-Dependent Configuration-Interaction Singles I: The Molecular Case
• Robust inversion of time-resolved data via forward-optimisation in a trajectory basis
• Measuring autoionization decay lifetimes of optically forbidden inner valence excited states in neon atoms with attosecond noncollinear four wave mixing spectroscopy
• A Multi-Center Quadrature Scheme for the Molecular Continuum
• Dipole-laser coupling delay in two-color (RABBITT) photoionization of polar molecules
• Dissociative Recombination of CF${}^{+}$
• Study of bound and resonant states of NS molecule in the R-matrix approach
• DeepCSNet: a deep learning method for predicting electron-impact doubly differential ionization cross sections