# 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)