Toward high-performance computational chemistry: II. A scalable self-consistent field program

Journal of Computational Chemistry

Volumn 17, Issue 1, 1996, Pages 124-132

  Harrison, Robert J ^a   Guest, Martyn F ^a   Kendall, Rick A ^a   Bernholdt, David E ^a   Wong, Adrian T ^a   Stave, Mark ^a   Anchell, James L ^a   Hess, Anthony C ^a   Littlefield, Rik J ^a   Fann, George L ^a   Nieplocha, Jaroslaw ^a   Thomas, Greg S ^a   Elwood, David ^a   Tilson, Jeffrey L ^b   Shepard, Ron L ^b   Wagner, Albert F ^b   Foster, Ian T ^b   Lusk, Ewing ^b   Stevens, Rick ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5344272499     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19960115)17:1<124::AID-JCC10>3.0.CO;2-N     Document Type: Article

References (25)

1. J. Almlöf, K. Faegri, and K. Korsell, J. Comp. Chem., 3, 385 (1982).
2. I. Panas and J. Almlöf, Int. J. Quant. Chem., 42, 1073 (1992).
3. R. Dovesi, V. R. Saunders, and C. Roetti, Crystal 92 User's Manual, University of Torino, Torino, 1992.
4. M. N. Ringald, M. Belhadj, and R. A. Friesner, J. Chem. Phys., 93 3397 (1990).
5. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett., 231 514 (1993).
6. F. Clementi, G. Corongiu, J. Detrich, S. Chin, and L. Domingo, Int. J. Quant. Chem. Sym., 18, 601 (1984).
7. M. Dupuis and J. D. Watts, Theor. Chim. Acta, 71, 91 (1987).
8. M. F. Guest, W. Smith, and R. J. Harrison, Chem. Design Auto. News, 7, 12 (1992).
9. A. Burkhardt, U. Wedig, and H. G. v. Schnering, Theor. Chim. Acta, 86, 397 (1993).
10. H. P. Lüthi, J. E. Mertz, M. W. Feyereisen, and J. E. Almlöf, J. Comp. Chem., 13, 160 (1992).
11. P. Otto and H. Früchtl, Comp, in Chem., 17, 229 (1993).
12. M. Feyereisen and R. A. Kendall, Theor. Chim. Acta, 84, 289 (1993).
13. M. E. Colvin, C. L. Janssen, R. A. Whiteside, and C. H. Tong, Theor. Chim. Acta, 84, 301 (1993).
14. T. R. Furlani and H. F. King, J. Comp. Chem., 16, 91 (1995).
15. I. T. Foster, J. L. Tilson, A. F. Wagner, R. Shepard, R. J. Harrison, R. A. Kendall, R. J. Littiefield, D. E. Bernholdt, and J. Anchel, J. Comp. Chem.
16. R. H. Harrison and R. A. Kendall, Theor. Chim. Acta, 79, 337 (1991).
17. W. D. Hillis, The Connection Machine, MIT Press, Cambridge, MA, 1985.
18. High Performance Fortran Forum. Technical Report Version 1.0, Rice University, 1993.
19. The MPI Forum. In Proceedings of Supercomputing '93, IEEE Computer Society Press, Los Alamitos, CA, 1993, p. 878.
20. J. Nieplocha, R. J. Harrison, and R. J. Littlefield, In Proceedings of Supercomputing 1994. IEEE Computer Society, Washington DC, 1994, p. 340.
21. N. Carriero and D. Gelernter, How To Write Parallel Programs. A First Course. The MIT Press, Cambridge, MA, 1990.
22. M. Schuler, T. Kovar, H. Lischka, R. Shepard, and R. J. Harrison, Theor. Chim. Acta, 84, 489 (1993).
23. A. P. Rendell, M. F. Guest, and R. A. Kendall, J. Comp. Chem., 14, 1429 (1993).
24. R. Shepard, Theor. Chim. Acta, 84, 343 (1993).
25. W. T. Pollard and R. A. Friesner, J. Chem. Phys., 99, 6742 (1993).