UKRmol: a low-energy electron- and positron-molecule scattering suite

Abstract

We describe the UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules. Recent developments in the UKRmol suite are detailed together with the collision processes it is enabling us to treat.

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References

  1. 1.

    D.R. Bates, Phys. Rev. 78, 492 (1950)

    ADS  Article  Google Scholar 

  2. 2.

    D.L. Huestis, S.W. Bougher, J.L. Fox, M. Galand, R.E. Johnson, J.I. Moses, J.C. Pickering, Space Sci. Rev. 139, 63 (2008)

    ADS  Article  Google Scholar 

  3. 3.

    A. Luque, U. Ebert, W. Hundsdorfer, Phys. Rev. Lett. 101, 075005 (2008)

    ADS  Article  Google Scholar 

  4. 4.

    J.M. Ajello, D.E. Shemansky, W.R. Pryor, A.I. Stewart, K.E. Simmons, T. Majeed, J.H. Waite, G.R. Gladstone, D. Grodent, Icarus 152, 151 (2001)

    ADS  Article  Google Scholar 

  5. 5.

    W.D. Geppert, M. Larsson, Mol. Phys. 106, 2199 (2008)

    ADS  Article  Google Scholar 

  6. 6.

    A. Fuente, S. Garca-Burillo, A. Usero, M. Gerin, R. Neri, A. Faure, J. Le Bourlot, M. Gonzlez-Garca, J.R. Rizzo, T. Alonso-Albi, J. Tennyson, Astron. Astrophys. 492, 675 (2008)

    ADS  Article  Google Scholar 

  7. 7.

    M. Roellig, N.P. Abel, T. Bell, F. Bensch, J. Black, G.J. Ferland, B. Jonkheid, I. Kamp, M.J. Kaufman, J. Le Bourlot, F. Le Petit, R. Meijerink, O. Morata, V. Ossenkopf, E. Roueff, G. Shaw, M. Spaans, A. Sternberg, J. Stutzki, W.-F. Thi, E.F. van Dishoeck, P.A.M. van Hoof, S. Viti, M.G. Wolfire, Astron. Astrophys. 467, 187 (2007)

    ADS  Article  Google Scholar 

  8. 8.

    B. Boudaïffa, P. Cloutier, D. Hunting, M.A. Huels, L. Sanche, Science 287, 1658 (2000)

    ADS  Article  Google Scholar 

  9. 9.

    I. Baccarelli, I. Bald, F.A. Gianturco, E. Illenberger, J. Kopyra, Phys. Rep. 508, 1 (2011)

    ADS  Article  Google Scholar 

  10. 10.

    M.J. Brunger, S.J. Buckman, Phys. Rep. 357, 215 (2002)

    ADS  Article  Google Scholar 

  11. 11.

    C. Winstead, V. McKoy, Adv. At. Mol. Phys. 43, 111 (2000)

    Google Scholar 

  12. 12.

    B.I. Schneider, T.N. Rescigno, Phys. Rev. A 37, 3749 (1988)

    ADS  Article  Google Scholar 

  13. 13.

    T.N. Resigno, C.W. McCurdy, A.E. Orel, B.H. Lengsfield III, The complex Kohn variational method, in Computational Methods for Electron Molecule Collisions, edited by W.M. Huo, F. Gianturco (Plenum Press, New York, 1995), pp. 1–44

  14. 14.

    K. Takatsuka, V. McKoy, Phys. Rev. A 24, 2473 (1981)

    MathSciNet  ADS  Article  Google Scholar 

  15. 15.

    K. Takatsuka, V. McKoy, Phys. Rev. A 30, 1734 (1984)

    ADS  Article  Google Scholar 

  16. 16.

    C. Winstead, Q.Y. Sun, P.G. Hipes, M.A.P. Lima, V. McKoy, Aust. J. Phys. 45, 325 (1992)

    ADS  Google Scholar 

  17. 17.

    P.G. Burke, R-Matrix Theory of Atomic Collisions: Application to Atomic, Molecular and Optical Processes, (Springer, Berlin, 2011)

  18. 18.

    J. Tennyson, Phys. Rep. 491, 29 (2010)

    ADS  Article  Google Scholar 

  19. 19.

    L.A. Morgan, J. Tennyson, C.J. Gillan, Comput. Phys. Commun. 114, 120 (1998)

    ADS  Article  Google Scholar 

  20. 20.

    L.A. Morgan, C.J. Gillan, J. Tennyson, X. Chen, J. Phys. B At. Mol. Opt. Phys. 30, 4087 (1997)

    ADS  Article  Google Scholar 

  21. 21.

    N.F. Lane, Rev. Mod. Phys. 52, 29 (1980)

    ADS  Article  Google Scholar 

  22. 22.

    M. Tarana, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 41, 205204 (2008)

    ADS  Article  Google Scholar 

  23. 23.

    K.A. Berrington, C.P. Ballance, J. Phys. B At. Mol. Opt. Phys. 35, 2275 (2002)

    ADS  Article  Google Scholar 

  24. 24.

    J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 37, 1061 (2004)

    ADS  Article  Google Scholar 

  25. 25.

    D.W. Norcross, N.T. Padial, Phys. Rev. A 25, 226 (1982)

    ADS  Article  Google Scholar 

  26. 26.

    J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 29, 6185 (1996)

    ADS  Article  Google Scholar 

  27. 27.

    K. Bartschat, E.T. Hudson, M.P. Scott, P.G. Burke, V.M. Burke, J. Phys. B At. Mol. Opt. Phys. 29, 115 (1996)

    ADS  Article  Google Scholar 

  28. 28.

    J.D. Gorfinkiel, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 37, L343 (2004)

    Article  Google Scholar 

  29. 29.

    J.D. Gorfinkiel, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 38, 1607 (2005)

    ADS  Article  Google Scholar 

  30. 30.

    M.W. Schmidt, K. Ruedenberg, J. Chem. Phys. 71, 3951 (1992)

    ADS  Article  Google Scholar 

  31. 31.

    C.J. Noble, P.G. Burke, S. Salvini, J. Phys. B At. Mol. Phys. 15, 3779 (1982)

    ADS  Article  Google Scholar 

  32. 32.

    J. Almlöf, P.R. Taylor, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C.E. Dykstra (Reidel, Dordrecht, 1984)

  33. 33.

    H.-J. Werner et al., Molpro, version 2008.1, a package of ab initio programs (2008), see http://www.molpro.net.

  34. 34.

    M. Jones, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 43, 045101 (2010)

    ADS  Article  Google Scholar 

  35. 35.

    K.L. Baluja, P.G. Burke, L.A. Morgan, Comput. Phys. Commun. 27, 299 (1982)

    ADS  Article  Google Scholar 

  36. 36.

    C.J. Noble, R.K. Nesbet, Comput. Phys. Commun. 33, 399 (1984)

    ADS  Article  Google Scholar 

  37. 37.

    A.R. Barnett, Comput. Phys. Commun. 27, 147 (1982)

    ADS  Article  Google Scholar 

  38. 38.

    J. Tennyson, C.J. Noble, Comput. Phys. Commun. 33, 421 (1984)

    ADS  Article  Google Scholar 

  39. 39.

    D.T. Stibbe, J. Tennyson, Comput. Phys. Commun. 114, 236 (1998)

    ADS  Article  Google Scholar 

  40. 40.

    N. Sanna, F.A. Gianturco, Comput. Phys. Commun. 114, 142 (1998)

    ADS  MATH  Article  Google Scholar 

  41. 41.

    J. Franz, K.L. Baluja, R. Zhang, J. Tennyson, Nucl. Instr. Meth. B 266, 419 (2008)

    ADS  Article  Google Scholar 

  42. 42.

    B.K. Sarpal, S.E. Branchett, J. Tennyson, L.A. Morgan, J. Phys. B At. Mol. Opt. Phys. 24, 3685 (1991)

    ADS  Article  Google Scholar 

  43. 43.

    A.G. Harvey, F. Morales, O. Smirnova, to be published

  44. 44.

    A. Faure, J.D. Gorfinkiel, L.A. Morgan, J. Tennyson, Comput. Phys. Commun. 144, 224 (2002)

    ADS  MATH  Article  Google Scholar 

  45. 45.

    B.M. Nestmann, S.D. Peyerimhoff, J. Phys. B At. Mol. Opt. Phys. 23, L773 (1990)

    ADS  Article  Google Scholar 

  46. 46.

    A.G. Harvey, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 42, 095101 (2009)

    ADS  Article  Google Scholar 

  47. 47.

    J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 21, 805 (1988)

    ADS  Article  Google Scholar 

  48. 48.

    I. Rabadán, J. Tennyson, Comput. Phys. Commun. 114, 129 (1998)

    ADS  MATH  Article  Google Scholar 

  49. 49.

    R. Zhang, K.L. Baluja, J. Franz, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 44, 035203 (2011)

    ADS  Article  Google Scholar 

  50. 50.

    J.M. Carr, M. Plummer, J.D. Gorfinkiel, Coding standards for the ukrmol-in project, Technical report, STFC CSED and The Open University, 2010

  51. 51.

    S.J. Clark, M.D. Segall, C.J. Pickard, M.J. Probert, P.J. Hasnip, K. Refson, M.C. Payne, Z. Krystallogr. 220, 567 (2004)

    Article  Google Scholar 

  52. 52.

    A.G. Sunderland, C.J. Noble, V.M. Burke, P.G. Burke, Comput. Phys. Commun. 145, 311 (2002), see also http://www.hector.ac.uk/cse/distributedcse/reports/prmat/

    URL  ADS  MATH  Article  Google Scholar 

  53. 53.

    ISO/IEC 1539-1:1997 (base language) and ISO/IEC TR 15581:2001 (extension concerning the use of allocatable arrays in derived types), at http://www.iso.org

  54. 54.

    J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 29, 1817 (1996)

    ADS  Article  Google Scholar 

  55. 55.

    J. Tennyson, Comput. Phys. Commun. 100, 26 (1997)

    ADS  Article  Google Scholar 

  56. 56.

    A. Stathoppoulos, C.F. Fischer, Comput. Phys. Commun. 79, 268 (1994)

    ADS  Article  Google Scholar 

  57. 57.

    E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenn, D. Sorensen, LAPACK Users’ Guide, 3rd edn. (SIAM, Philadelphia, 1999), http://www.netlib.org/lapack

  58. 58.

    R.B. Lehoucq, D.C. Sorensen, Chao Yang, ARPACK users’ guide: solution of large-scale eigenvalue problems withimplicitly restarted Arnoldi methods (SIAM, 1998)

  59. 59.

    R. Zhang, P.G. Galiatsatos, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 44, 195203 (2011)

    ADS  Article  Google Scholar 

  60. 60.

    G.H. Golub, C.F. van Loan, Matrix Computations (JHU Press, 1996)

  61. 61.

    V. Hernandez, J.E. Roman, V. Vidal, ACM Trans. Math. Softw. 31, 351 (2005)

    MathSciNet  MATH  Article  Google Scholar 

  62. 62.

    S. Balay, J. Brown, K. Buschelman, W.D. Gropp, D. Kaushik, M.G. Knepley, L.C. McInnes, B.F. Smith, H. Zhang, PETSc Web page (2011), http://www.mcs.anl.gov/petsc

  63. 63.

    J. Tennyson, J. Phys. B At. Mol. Phys. 19, 4255 (1986)

    ADS  Article  Google Scholar 

  64. 64.

    G. Danby, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 23, 1005 (1990)

    ADS  Article  Google Scholar 

  65. 65.

    G. Danby, J. Tennyson, J. Phys. B At. Mol. Opt. Phys., Erratum 23, 2471 (1990)

    ADS  Article  Google Scholar 

  66. 66.

    K.L. Baluja, R. Zhang, J. Franz, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 40, 3515 (2007)

    ADS  Article  Google Scholar 

  67. 67.

    A. Faure, J.D. Gorfinkiel, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 37, 801 (2004)

    ADS  Article  Google Scholar 

  68. 68.

    A. Dora, L. Bryjko, T. van Mourik, J. Tennyson, J. Chem. Phys. 130, 164307 (2009)

    ADS  Article  Google Scholar 

  69. 69.

    S. Caprasecca, J.D. Gorfinkiel, D. Bouchiha, L.G. Caron, J. Phys. B 42, 095205 (2009)

    ADS  Article  Google Scholar 

  70. 70.

    H.N. Varambhia, A. Faure, K. Graupner, T.A. Field, J. Tennyson, Mon. Not. R. Astron. Soc. 403, 1409 (2010)

    ADS  Article  Google Scholar 

  71. 71.

    V. Kokoouline, A. Faure, J. Tennyson, C.H. Greene, Mon. Not. R. Astron. Soc. 405, 1195 (2010)

    ADS  Google Scholar 

  72. 72.

    I. Rabadán, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 32, 4753 (1999)

    ADS  Article  Google Scholar 

  73. 73.

    B.K. Sarpal, J. Tennyson, L.A. Morgan, J. Phys. B At. Mol. Opt. Phys. 27, 5943 (1994)

    ADS  Article  Google Scholar 

  74. 74.

    I.F. Schneider, I. Rabadán, L. Carata, J. Tennyson, L.H. Andersen, A. Suzor-Weiner, J. Phys. B At. Mol. Opt. Phys. 33, 4849 (2000)

    ADS  Article  Google Scholar 

  75. 75.

    K. Chakrabarti, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 40, 2135 (2007)

    ADS  Article  Google Scholar 

  76. 76.

    K. Chakrabarti, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 44, 055203 (2011)

    ADS  Article  Google Scholar 

  77. 77.

    D. Madden, J. Tennyson, R. Zhang, J. Phys.: Conf. Ser. 300, 012017 (2011)

    ADS  Article  Google Scholar 

  78. 78.

    G. Halmová, J.D. Gorfinkiel, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 39, 2849 (2006)

    ADS  Article  Google Scholar 

  79. 79.

    L. Bryjko, T. van Mourik, A. Dora, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 43, 235203 (2010)

    ADS  Article  Google Scholar 

  80. 80.

    S. Harrison, J. Tennyson, submitted to J. Phys. B At. Mol. Opt. Phys.

  81. 81.

    Zdeněk Mašín, J.D. Gorfinkiel, J. Chem. Phys. 135, 144308 (2011)

    ADS  Article  Google Scholar 

  82. 82.

    C.S. Trevisan, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 34, 2935 (2001)

    ADS  Article  Google Scholar 

  83. 83.

    C.S. Trevisan, J. Tennyson, Plasma Phys. Control. Fusion 44, 1263 (2002)

    ADS  Article  Google Scholar 

  84. 84.

    J.D. Gorfinkiel, L.A. Morgan, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 35, 543 (2002)

    ADS  Article  Google Scholar 

  85. 85.

    G. Halmová, J. Tennyson, Phys. Rev. Lett. 100, 213202 (2008)

    ADS  Article  Google Scholar 

  86. 86.

    G. Halmová, J.D. Gorfinkiel, J. Tennyson, J. Phys. B At. Mol. Opt. Phys. 41, 155201 (2008)

    ADS  Article  Google Scholar 

  87. 87.

    R. Zhang, A. Faure, J. Tennyson, Phys. Scr. 80, 015301 (2009)

    ADS  Article  Google Scholar 

  88. 88.

    M.A. Lysaght, L.R. Moore, L.A.A. Nikolopoulos, J.S. Parker, H.W. van der Hart, K.T. Taylor, Quantum Dynamic Imaging: Theoretical and Numerical Methods (Springer, 2011)

  89. 89.

    L.R. Moore, M.A. Lysaght, L.A.A. Nikolopoulos, J.S. Parker, H.W. van der Hart, K.T. Taylor, J. Mod. Opt. 58, 1132 (2011)

    ADS  Article  Google Scholar 

  90. 90.

    J. Tennyson, D.B. Brown, J.J. Munro, I. Rozum, H.N. Varambhia, N. Vinci, J. Phys.: Conf. Ser. 86, 012001 (2007)

    ADS  Article  Google Scholar 

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Carr, J.M., Galiatsatos, P.G., Gorfinkiel, J.D. et al. UKRmol: a low-energy electron- and positron-molecule scattering suite. Eur. Phys. J. D 66, 58 (2012). https://doi.org/10.1140/epjd/e2011-20653-6

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  • Topical issue: Electron/Positron Collision. Guest editors: Michael Brunger, Anne Lafosse, Gaetana Laricchia, Paolo Limao-Vieira and Nigel Mason