Recent Software-related Publications

We present a selection of recent software- and methods-related publications. This selection is not exhaustive (and indeed this is a new page under construction, so further publications will appear soon). For full lists of CCPQ members’ scientific and software-related publications, please use the links provided to members’ pages on the Working Group page.

Z. Masin, J. Benda, J.D. Gorfinkiel, A.G. Harvey and J. Tennyson, UKRmol+: a suite for modelling of electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method, Computer Phys. Commun. submitted (2019)

A.C. Brown, G.S.J. Armstrong, J. Benda, D.D.A. Clarke, J. Wragg, K.R. Hamilton, Z. Masin, J.D. Gorfinkiel and H.W. van der Hart, 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, Computer Phys. Commun. accepted (2019)

G.A. Worth, Quantics: A general purpose package for Quantum molecular dynamics simulations, Computer Phys. Commun. in press (2019)

J.M. Hutson and C.R. Le Sueur, MOLSCAT: A program for non-reactive quantum scattering calculations on atomic and molecular collisions. Computer Phys. Commun., 241, 9-18, (2019): links to the arXiv version and the code are available on the CCPQ Software page

J.M. Hutson and C.R. Le Sueur, BOUND and FIELD: Programs for calculating bound states of interacting pairs of atoms and molecules. Computer Phys. Commun., 241, 1-8, (2019): links to the arXiv version and the code are available on the CCPQ Software page

J. Wragg, D.D.A. Clarke, G.S.J. Armstrong, A.C. Brown, C.P. Ballance, and H.W. van der Hart, Resolving Ultrafast Spin-Orbit Dynamics in Heavy Many-Electron Atoms, Phys. Rev. Lett. 123, 163001 (2019)

M Ruberti, Restricted Correlation Space B-Spline ADC Approach to Molecular Ionization: Theory and Applications to Total Photoionization Cross-Sections, J. Chem. Theory Comput. 15 (6), 3635-3653 (2019)

G.S.J. Armstrong, D.D.A. Clarke, A.C. Brown and H.W. van der Hart, Electron rotational asymmetry in strong-field photodetachment from F- by circularly polarized laser pulses, Phys. Rev. A 99, 023429 (2019)

D.D.A. Clarke, G.S.J. Armstrong, A.C. Brown and H.W. van der Hart, R-matrix-with-time-dependence theory for ultrafast atomic processes in arbitrary light fields, Phys. Rev. A 98, 053442 (2018)

K.L. Chubb, P. Jensen, and S.N. Yurchenko, Symmetry adaptation of the rotation-vibration theory for linear molecules, Symmetry, 10(5), 137 (2018)

S.N. Yurchenko, A.F. Al-Refaie, and J. Tennyson, ExoCross: a general program for generating spectra from molecular line lists, Astronomy & Astrophysics, 614:A131 (2018)

B.P. Mant and M.M. Law, Gaussian basis functions for highly oscillatory scattering wavefunctions, J. Phys. B: At. Mol. Opt. Phys., 51, 075203 (2018)

S. Al-Assam, S.R. Clark and D. Jaksch, The tensor network theory library, J. Stat. Mech. 093102 (2017)

S.N.. Yurchenko, A. Yachmenev, and R.I. Ovsyannikov, Symmetry adapted ro-vibrational basis functions for variational nuclear motion: TROVE approach, J. Chem. Theory Comput., 13(9), 4368-4381 (2017)

A.F. Al-Refaie and J. Tennyson, A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI, Computer Phys. Commun., 221, 53-62 (2017)

A.F. Al-Refaie and J. Tennyson, Distributed Hamiltonian build and diagonalisation in UKRMol+, ARCHER eCSE Report eCSE08-07 (2017)

J. Tennyson and S.N. Yurchenko, The ExoMol project: Software for computing large molecular line lists, Intern. J. Quantum Chem., 117, 92-103, (2017)

D.A. Little, J. Tennyson, M. Plummer, C.J. Noble and A.G. Sunderland, TIMEDELn: A programme for the detection and parametrization of overlapping resonances using the time-delay method, Computer Phys. Commun., 215, 137-148 (2017)

M. Semenov, S.N. Yurchenko, and J. Tennyson, Predicted lande g-factors for open shell diatomic molecules, J. Mol. Spectrosc., 330(SI), 57-62 (2016)

S.N. Yurchenko, L. Lodi, J. Tennyson and A.V. Stolyarov, Duo: A general program for calculating spectra of diatomic molecules, Computer Phys. Commun., 202, 262-275 (2016)

J. Wragg and H.W. van der Hart, Spin and spatial dynamics in electron-impact scattering off S-wave He using R-matrix-with-time-dependence theory, Phys.Rev. A, 94, 032706 (2016)

J. Wragg, J.S. Parker and H.W. van der Hart, Double ionization in R-matrix theory using a two-electron outer region, Phys.Rev. A, 92, 022504 (2015)

J.S. Parker, H.W. van der Hart and M. Plummer, Performance enhancement in R-matrix with time-dependence (RMT) codes in preparation for application to circular polarised light fields,, ARCHER eCSE Report eCSE02-06 (2015)