Components for integral evaluation in quantum chemistry

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 562-577

  Kenny, Joseph P ^a   Janssen, Curtis L ^a   Valeev, Edward F ^b   Windus, Theresa L ^c  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^c IOWA STATE UNIVERSITY   (United States)

Author keywords

Component; Electronic structure; Integral; Software development

Indexed keywords

INTEGRAL ORDERING; MASSIVELY PARALLEL QUANTUM CHEMISTRY;

CORRELATION METHODS; ELECTRONIC STRUCTURE; INTEGRAL EQUATIONS; SOFTWARE ENGINEERING; SOFTWARE PACKAGES;

QUANTUM CHEMISTRY;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; METHODOLOGY; QUANTUM THEORY;

CHEMISTRY; MODELS, CHEMICAL; QUANTUM THEORY; SOFTWARE DESIGN;

EID: 39049083950     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20815     Document Type: Article

References (37)

1. van der Steen, A. J. Overview of Recent Supercomputers; Available at http://www.phys.uu.nl/~euroben/reports/web05a/overview.html.
2. Földesy, P. In Proceedings of the 2004 IEEE International Joint Conference on Neural Networks; IEEE Press: Santa Fe, 2004.
3. Armstrong, R.; Gannon, D.; Geist, A.; Keahey, K.; Kohn, S.; McInnes, L.; Parker, S.; Smolinski, B. In Proceedings of the Eighth International Symposium on High Performance Distributed Computing; IEEE Press: Santa Fe, 1999.
4. Bernholdt, D. E.; Allan, B. A.; Armstrong, R.; Bertrand, F.; Chiu, K.; Dahlgren, T. L.; Damevski, K.; Elwasif, W. R.; Epperly, T. G. W.; Govindaraju,M.; Katz, D. S.; Kohl, J. A.; Krishnan, M.; Kumfert, G.; Larson, J. W.; Lefantzi, S.; Lewis, M. J.; Malony, A. D.; McInnes, L. C.; Nieplocha, J.; Norris, B.; Parker, S. G.; Ray, J.; Shende, S.; Windus, T. L.; Zhou, S. Intl J High-Perf Comput Appl 2006, 20, 163.
5. CCA Forum; CCA Forum homepage; Available at http://www.cca-forum.org/.
6. Allan, B. A.; Armstrong, R. C.; Wolfe, A. P.; Ray, J.; Bernholdt, D. E.; Kohl, J. A. Concurrency Comput Pract Exp 2002, 14, 1.
7. Govindaraju, M.; Krishnan, S.; Chiu, K.; Slominski, A.; Gannon, D.; Bramley, R. In 3rd IEEE/ACM International Symposium on Cluster Computing and the Grid; IEEE Press: Santa Fe, 2003.
8. Zhang, K.; Damevski, K.; Venkatachalapathy, V.; Parker, S. In Proceedings of the 9th International Workshop on High-Level Parallel Programming Models and Supportive Environments (HIPS 2004); IEEE Press: Santa Fe, pp. 72-79, 2004.
9. Grimshaw, A.; Ferrari, A.; Knabe, F.; Humphrey, M. Computer 1999, 32, 29.
10. Lewis, M.; Ferrari, A.; Humphrey, M.; Karpovich, J.; Morgan, M.; Natrajan, A.; Nguyen-Tuong, A.; Wasson, G.; Grimshaw, A. J Parallel Distribut Comp 2003, 63, 525.
11. Dahlgren, T.; Epperly, T.; Kumfert, G. Babel User's Guide, version 0.9.0, 2004.
12. Lawrence Livermore National Laboratory; Babel homepage; http://www.llnl.gov/CASC/components/babel.html.
13. McInnes,L.C.;Allan, B. A.;Armstrong,R.; Benson, S. J.; Bernholdt, D. E.; Dahlgren, T. L.; Diachin, L. F.; Krishnan, M.; Kohl, J. A.; Larson, J. W.; Lefantzi, S.; Nieplocha, J.; Norris, B.; Parker, S. G.; Ray, J.; Zhou, S. In Solutions of PDEs on Parallel Computers; Springer-Verlag: New York, 2005; Chapter Parallel PDE-Based Simulations Using the Common Component Architecture.
14. Lefantzi, S.; Ray, J.; Najm, H. N. In Proceedings of the 17th International Parallel and Distributed Processing Symposium (IPDPS 2003); IEEE Press: Santa Fe, 2003.
15. Lefantzi, S.; Ray, J.; Kennedy, C. A.; Najm, H. N. Prog Comput Fluid Dy 2005, 5, 298.
16. Kenny, J. P.; Benson, S. J.; Alexeev, Y.; Sarich, J.; Janssen, C. L.; McInnes, L. C.; Krishnan, M.; Nieplocha, J.; Jurrus, E.; Fahlstrom, C.; Windus, T. L. J Comput Chem 2004, 25, 1717.
17. CCA Quantum Chemistry Working Group; Homepage; Available at http://www.cca-forum.org~cca-chem.
18. Krishnan, M.; Alexeev, Y.; Windus, T. L.; Nieplocha, J. In Proceedings of the 2005 ACM/IEEE Conference on Supercomputing; IEEE Computer Society: Washington, DC 2005.
19. Klopper, W. In Encyclopedia of Computational Chemistry; v. R. Schleyer, P.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Scheiner, P. R., Eds.; Wiley: Chichester, UK, 1998.
20. Rychlewski, J., Ed. Progress in Theoretical Chemistry and Physics, Vol. 13, Springer: New York, 2004.
21. Klopper, W.; Manby, F. R.; Ten-no, S.; Valeev, E. F. Int Rev Phys Chem 2006, 25, 427.
22. Douglas, M.; Kroll, N. M. Ann Phys 1974, 82, 89.
23. Hess, B. A. Phys Rev A 1986, 33, 3742.
24. Pacios, I. F.; Christiansen, P. A. J Chem Phys 1985, 82, 2664.
25. Janssen, C. L.; Kenny, J. P.; Nielsen, I. M. B.; Krishnan, M.; Gurumoorthi, V.; Valeev, E. F.; Windus, T. L. J Phys: Conf Ser 2006, 46, 220.
26. Szyperski, C. Component Software: Beyond Object-Oriented Programming; Addison-Wesley: New York, 2002; Chapter 4.
27. Janssen, C. L.; Nielsen, I. M. B.; Colvin, M. E. Encyclopedia of Computational Chemistry; Wiley: Chichester, UK, 1998; Chapter Parallel Processing for ab Initio Quantum Mechanical Methods.
28. Sandia National Laboratories; MPQC homepage; Available at http://www.mpqc.org/.
29. Janssen, C.; Seidl, E.; Colvin, M. In ACS Symposium Series, Parallel Computing in Computational Chemistry, Vol. 592; American Chemical Society: Washington, DC 1995.
30. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J. L.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput Phys Commun 2000, 128, 260.
31. Pacific Northwest National Laboratory; NWChem homepage; Available at http://www.emsl.pnl.gov/docs/nwchem/.
32. Gordon research group, Iowa State University; GAMESS homepage; Available at http://www.msg.ameslab.gov/GAMESS/.
33. Virginia Tech; Valeev, E. F. Libint library; Available at http://www. chem.vt.edu/chem-dept/valeev/libint/.
34. Valeev, E. F.; Janssen, C. L. J Chem Phys 2004, 121, 1214.
35. U.S. Dept. of Energy; SciDAC Initiative homepage; Available at http://www.osti.gov/scidac/.
36. Gamma, E.; Helm, R.; Johnson, R.; Vlissides, J. Design Patterns, Elements of Reusable Object-Oriented Software; Addition-Wesley: New York, 1998; Chapter Creational Patterns.
37. Schlegel, H. B.; Frisch, M. J. Int J Quant Chem 1995, 54, 83.