High performance computations using dynamical nucleation theory

Journal of Physics: Conference Series

Volumn 125, Issue , 2008, Pages

  Windus, Theresa L ^a   Kathmann, Shawn M ^b   Crosby, Lonnie D ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 65549168637     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/125/1/012017     Document Type: Article

References (39)

1. Ostlund N S 1979 Int. J. Quant. Chem. Symp. 13 15
2. see also Windus T L, Schmidt M W and Gordon M S 1995 ACS Symp. Monograph Parallel Computing Chem. 592 16
3. Harrison R J and Shepard R 1997 Ann. Rev. Phys. Chem. 45 623
4. Schrödinger E 1926 Annalen der Phys. 386 109
5. Dirac P A M 1926 Proc. R. Soc. London A 112 661
6. Schenter G K, Kathmann S M and Garrett B C 1999 J. Chem. Phys. 110 7951
7. Schenter G K, Kathmann S M and Garrett B C 1999 Phys. Rev. Lett. 82 3484
8. Crosby L D, Kathmann S M and Windus T L 2008 Implementation of dynamical nucleation theory with quantum potentials J. Comput. Chem. accepted
9. Basic Research Needs for Advanced Nuclear Energy Systems http://www.sc.doe.gov/bes/reports/files/ANES-rpt.pdf
10. Opportunities for Catalysis in the 21st Century http://www.sc.doe.gov/ bes/reports/files/OC-rpt.pdf
11. Nanoscale Science, Engineering and Technology Research Directions http://www.sc.doe.gov/production/bes/reports/files/NSET-rpt.pdf
12. PNNL Progress within the DOE Center of Excellence for Chemical Hydrogen Storage http://www.hydrogen.energy.gov/pdfs/progress06/iv-b-4b-aardahl.pdf
13. Tan H-S, Piletic I R, Riter R E, Levinger N E and Fayer M D 2005 Phys. Rev. Lett. 94 174501
14. Katz J L, Lihavainen H, Rudek M M and Salter B C 2000 J. Chem. Phys. 112 8363
15. Seinfeld J H, et al Our Changing Planet: The U. S. Sci. Change Program for Fiscal Year 2007 Aerosol Radiative Forcing Climate Change (National Academy Press, Washington, DC) http://www.usgcrp.gov/usgcrp/Library/ocp2007/ocp2007.pdf
16. Wigner E 1938 Trans. Faraday Soc. 34 29
17. Keck J C 1960 J. Chem. Phys. 32 1035
18. Truhlar D G, Garrett B C and Klippenstein S J 1996 J. Phys. Chem 100 12771
19. Metropolis N and Ulam S 1949 J. Am. Stat. Assoc. 44 335
20. Metropolis N, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
21. Bylaska E J et al 2006 NWChem, A Comput. Chem. Package for Parallel Comput., Version 5.0 (Pacific Northwest National Laboratory)
22. Kendall R A, et al 2000 Comput. Phys. Comm. 128 260
23. Nieplocha J, Palmer B, Tipparaju V, Krishnan M, Trease H and Apra E 2006 Int. J. High Perf. Comput. Appl. 20 203
24. Palmer B J, Kathmann S M, Krishnan M, Tipparaju V and Nieplocha J 2007 J. Chem. Phys. 3 583
25. Molecular Sciences Computing Facility http://mscf.emsl.pnl.gov/
26. Møller C and Plesset M S 1934 Phys. Rev. 46 618
27. Pople J A, Binkley J S and Seeger R 1976 Int. J. Quantum Chem. S 10 1
28. Dunning T H, Jr 1989 J. Chem. Phys. 90 1007
29. Kendall R A, Dunning T H, Jr and Harrison R J 1992 J. Chem. Phys. 96 6796
30. Kenny J P et al 2004 J. Comput. Chem. 25 1717
31. Alexeev Y et al 2005 J. Phys.: Conf. Ser. 16 536
32. Bernholdt D E et al 2006 Int. J. High Performance Comput. Apps. 20 163
33. Janssen C L, Kenny J P, Nielsen I M B, Krishnan M, Gurumoorthi V, Valeev E F and Windus T L 2006 J. Phys.: Conf. Ser. 46 220
34. Peng F, Wu M S, Sosonkina M, Windus T L, Bentz J, Gordon M S, Kenny J P and Janssen 2007 Proc. HPC-GECO/CompFrame 200 7 101
35. Kenny J P, Janssen C L, Valeev E F and Windus T L 2008 J. Comput. Chem. 29 562
36. Bhandarkar M, Kale L V, de Sturler E and Hoeflinger J 2001 Object-based adaptive load balancing for MPI programs Proc. Int. Conf. on Computational Science, In Lecture Notes in Computer Science vol 2074 ed Vassil Alexandrov, et al eds. (Springer Verlag) p 108-117
37. Huang C, Zheng G, Kumar S and Kale L V 2006 Proc. ACM SIGPLAN Symposium Principles Practice Parallel Programming 142
38. Crosby L D and Windus T L 2008 A Temperature Scaling Method for Markov Chains J. Phys. Chem. submitted
39. Ferrenberg A M and Swendsen R H 1988 Phys. Rev. Lett. 61 2635