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

被引：182
作者：
Carr, J. M. [1 ]
Galiatsatos, P. G. [2 ]
Gorfinkiel, J. D. [3 ]
Harvey, A. G. [5 ]
Lysaght, M. A. [3 ]
Madden, D. [2 ]
Masin, Z. [3 ]
Plummer, M. [4 ]
Tennyson, J. [2 ]
Varambhia, H. N. [2 ]
机构：
[1] Univ Cambridge, Ctr Computat Chem, Univ Chem Lab, Cambridge CB2 1EW, England
[2] UCL, Dept Phys & Astron, London WC1E 6BT, England
[3] Open Univ, Dept Phys Sci, Milton Keynes MK7 6AA, Bucks, England
[4] STFC Daresbury Lab, Computat Sci & Engn Dept, Warrington WA4 4AD, Cheshire, England
[5] Max Born Inst, Div B, D-12489 Berlin, Germany
来源：
EUROPEAN PHYSICAL JOURNAL D | 2012年 / 66卷 / 03期
基金：
英国工程与自然科学研究理事会;
关键词：
DIFFERENTIAL CROSS-SECTIONS; R-MATRIX CALCULATION; DISSOCIATIVE RECOMBINATION; ROTATIONAL-EXCITATION; INTERMEDIATE ENERGIES; IMPACT DISSOCIATION; RYDBERG STATES; BOUND-STATES; COLLISIONS; PROGRAM;
D O I：
10.1140/epjd/e2011-20653-6
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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.
引用
收藏
页数：11
相关论文
共 90 条
  • [1] Spectroscopic evidence for high-altitude Aurora at Jupiter from Galileo Extreme Ultraviolet Spectrometer and Hopkins Ultraviolet Telescope observations
    Ajello, JM
    Shemansky, DE
    Pryor, WR
    Stewart, AI
    Simmons, KE
    Majeed, T
    Waite, JH
    Gladstone, GR
    Grodent, D
    [J]. ICARUS, 2001, 152 (01) : 151 - 171
  • [2] Almlof J., 1984, ADV THEORIES COMPUTA
  • [3] ANDERSON E., 1999, LAPACK USERSGUIDE, V3rd
  • [4] [Anonymous], 153911997 ISOIEC
  • [5] [Anonymous], 2008, MOLPRO VERSION 2008
  • [6] [Anonymous], 1998, Solution of large-scale eigenvalue problems with implicitly restarted Arnoldi methods, DOI DOI 10.1137/1.9780898719628
  • [7] Electron-induced damage of DNA and its components: Experiments and theoretical models
    Baccarelli, Isabella
    Bald, Ilko
    Gianturco, Franco A.
    Illenberger, Eugen
    Kopyra, Janina
    [J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2011, 508 (1-2): : 1 - 44
  • [8] Balay S., 2011, PETSc Web page
  • [9] Low-energy positron collisions with water: elastic and rotationally inelastic scattering
    Baluja, K. L.
    Zhang, Rui
    Franz, Jan
    Tennyson, Jonathan
    [J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2007, 40 (17) : 3515 - 3524
  • [10] R-MATRIX PROPAGATION PROGRAM FOR SOLVING COUPLED SECOND-ORDER DIFFERENTIAL-EQUATIONS
    BALUJA, KL
    BURKE, PG
    MORGAN, LA
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1982, 27 (03) : 299 - 307
123456789