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.

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)