DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions

Computer Physics Communications

Volumn 179, Issue 8, 2008, Pages 569-578

  Hankel, Marlies ^a,c   Smith, Sean C ^a,c   Gray, Stephen K ^b,c   Balint Kurti, Gabriel G ^c  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Parallel computing; Quantum dynamics; Reactive scattering; Wavepackets

Indexed keywords

ATOMIC PHYSICS; ATOMS; CODES (SYMBOLS); PROGRAMMING THEORY; WAVE PACKETS;

CROSS SECTIONING; DIFFERENTIAL CROSS SECTIONS; GRID SIZES; INPUT PARAMETERS; PARALLEL COMPUTERS; PARALLEL COMPUTING; PARALLELISATION; QUANTUM DYNAMICS; QUANTUM STATES; QUANTUM-MECHANICAL CALCULATIONS; REACTIVE SCATTERING; REACTIVE STATE; SCALING PROPERTIES; WAVE-PACKET APPROACH;

CODES (STANDARDS);

EID: 52049087114     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.05.004     Document Type: Article

References (61)

1. Schatz G.C., and Kuppermann A. Phys. Rev. Lett. 35 (1975) 1266
2. Schatz G.C., and Kuppermann A. J. Chem. Phys. 65 (1976) 4668
3. Zhang J.Z.H., and Miller W.H. J. Chem. Phys. 91 (1989) 1528
4. Aquilanti V., Cavalli S., De Fazio D., Volpi A., Aguilar A., Giménez X., and Lucasc J.M. J. Chem. Phys. 4 (2002) 401
5. Skouteris D., Castillo J.F., and Manolopoulos D.E. Comput. Phys. Commun. 133 (2000) 128
6. Balucani N., Casavecchia P., Ba nares L., Aoiz F.J., González-Lezana T., Honvault P., and Launay J.-M. J. Phys. Chem. 110 (2006) 817
7. Althorpe S.C. J. Chem. Phys. 114 (2001) 1601
8. Yuan K., Cheng Y., Liu X., Harich S., Yang X., and Zhang D.H. Phys. Rev. Lett. 96 (2006) 103202
9. Lin S.Y., and Guo H. Phys. Rev. A 74 (2006) 022703
10. Skodje R.T., Skouteris D., Manolopoulos D.E., Lee S.-H., Dong F., and Liu K. Phys. Rev. Lett. 85 (2000) 1206
11. Balucani N., Skouteris D., Cartechini L., Capozza G., Segoloni E., Casavecchia P., Alexander M.H., Capecchi G., and Werner H.-J. Phys. Rev. Lett. 91 (2003) 013201
12. Aoiz F.J., Bañares L., Castillo J.F., Herrero V.J., Martinez-Haya B., Honvault P., Launay J.M., Liu X., Lin J.J., Harich S.A., Wang C.C., and Yang X. J. Chem. Phys. 116 (2002) 10692
13. Balucani N., Cartechini L., Capozza G., Segoloni E., Casavecchia P., Volpi G.G., Javier Aoiz F., Bañares L., Honvault P., and Launay J.-M. Phys. Rev. Lett. 89 1 (2002) 013201
14. Balucani N., Capozza G., Cartechini L., Bergeat A., Bobbenkamp R., Casavecchia P., Aoiz F., Bañares L., Honvault P., Bussery-Honvault B., and Launay J.-M. Comput. Phys. Commun. 133 (2000) 128
15. Zhang J.Z.H. Theory and Application of Quantum Molecular Dynamics (1999), World Scientific, Singapore
16. Juanes-Marcos J.C., and Althorpe S.C. J. Chem. Phys. 122 (2005) 204324
17. Althorpe S.C. Chem. Phys. Lett. 370 (2003) 443
18. Zhang D.H., and Zhang J.Z.H. J. Chem. Phys. 101 (1994) 3671
19. Peng T., Zhang D.H., Wang D.-Y., Li Y.-M., and Zhang J.Z.H. Comp. Phys. Commun. 128 (2000) 492
20. Yuan K., Cheng Y., Liu X., Harich S., Yang X., and Zhang D.H. Phys. Rev. Lett. 96 (2006) 103202
21. Honvault P., Lin S., Xie D., and Guo H. J. Phys. Chem. A 111 25 (2007) 5349
22. Lin S.Y., and Guo H. J. Chem. Phys. 122 (2005) 074304
23. http://www.openmp.org
24. Peng T., and Zhang J.Z.H. J. Chem. Phys. 105 (1996) 6072-6074
25. Althorpe S.C., Kouri D.J., and Hoffman D.K. J. Chem. Phys. 107 (1997) 7816-7824
26. Althorpe S.C. Faraday Discuss. 110 (1998) 238
27. Hankel M., Smith S.C., Allan R.J., Gray S.K., and Balint-Kurti G.G. J. Chem. Phys. 125 (2006) 164303
28. Gray S.K., and Balint-Kurti G.G. J. Chem. Phys. 108 (1998) 950
29. http://www-unix.mcs.anl.gov/mpi/
30. Gropp W., Lusk E., and Skjellum A. Using MPI: Portable Parallel Programming with the Message-Passing Interface. second ed. (1999), MIT Press, Cambridge, MA
31. Hankel M., Balint-Kurti G.G., and Gray S.K. J. Chem. Phys. 113 (2000) 9658
32. Hankel M., Balint-Kurti G.G., and Gray S.K. J. Phys. Chem. 105 (2001) 2330
33. Gray S.K., Balint-Kurti G.G., Schatz G.C., Lin J.J., Liu X., Harich S., and Yang X. J. Chem. Phys. 113 (2000) 7330
34. Gray S.K., Petrongolo C., Drukker K., and Schatz G.C. J. Phys. Chem. 103 (1999) 9448
35. Gray S.K., Goldfield E.M., Schatz G.C., and Balint-Kurti G.G. Phys. Chem. Chem. Phys. 1 (1999) 1141
36. Balint-Kurti G.G., Gonzalez A.I., Goldfield E.M., and Gray S.K. Faraday Discuss. 110 (1998) 169
37. Gögtas F. Chem. Phys. Lett. 425 (2006) 157
38. Gamallo P., Sayós R., Gonzáles M., Petrongolo C., and Defazio P. J. Chem. Phys. 124 (2006) 174303
39. Wang W.L., Rosa C., and Brandão J. Chem. Phys. Lett. 418 (2006) 250
40. McGuire P., and Kouri D.J. J. Chem. Phys. 60 (1974) 2488
41. Pack R.T. J. Chem. Phys. 60 (1974) 633
42. Chu T.-S., Han K.-L., Hankel M., and Balint-Kurti G. J. Chem. Phys. 126 (2007) 214303
43. Edmonds A.R. Angular Momentum in Quantum Mechanics (1960), Princeton University Press, Princeton, NJ
44. Zare R.N. Angular Momentum (1988), John Wiley and Sons, New York
45. Balint-Kurti G.G., Dixon R.N., and Marston C.C. Internat. Rev. Phys. Chem. 11 (1992) 317
46. Offer A.R., and Balint-Kurti G.G. J. Chem. Phys. 101 (1994) 10416
47. Balint-Kurti G.G. Adv. Chem. Phys. 128 (2003) 249
48. Shapiro M., and Balint-Kurti G.G. J. Chem. Phys. 71 (1979) 1461
49. Balint-Kurti G.G., and Shapiro M. Chem. Phys. 61 (1981) 137
50. Balint-Kurti G.G., Füsti-Molnár L., and Brown A. Phys. Chem. Chem. Phys. 3 (2001) 702
51. Schatz G.C., and Kuppermann A. J. Chem. Phys. 65 (1976) 4642
52. Goldfield E.M., and Gray S.K. Comp. Phys. Commun. 98 (1996) 1
53. Cvitas M.T., and Althorpe S.C. Comput. Phys. Comm. 177 (2007) 357
54. Leforestier C. J. Chem. Phys. 94 (1991) 6388
55. Corey G., and Lemoine D. J. Chem. Phys. 97 (1992) 4115
56. Light J.C., Hamilton I.P., and Lill V.J. J. Chem. Phys. 82 (1985) 1400
57. Hankel M., Balint-Kurti G.G., and Gray S.K. Int. J. Quant. Chem. 92 (2003) 205
58. Mielke S.L., Garrett B.C., and Peterson K.A. J. Chem. Phys. 116 (2002) 4142
59. Boothroyd A.I., Keogh W.J., Martin P.G., and Peterson M.R. J. Chem. Phys. 104 (1996) 7139
60. M. Hankel, S.K. Gray, G.G. Balint-Kurti, the DiffRealWave code is available under a license agreement on request from M. Hankel, email: m.hankel@uq.edu.au
61. Medvedev D.M., Goldfield E.M., and Gray S.K. Comp. Phys. Commun. 166 (2005) 94