Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations

Computing in Science and Engineering

Volumn 1, Issue 5, 1999, Pages 39-47

  Nakano, Aiichiro ^a   Kalia, Rajiv K ^a,b   Vashishta, Priya ^a  

^a LOUISIANA STATE UNIVERSITY   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002418749     PISSN: 15219615     EISSN: None     Source Type: Journal    
DOI: 10.1109/5992.790586     Document Type: Article

References (23)

1. A. Pechenik, R.K. Kalia, and P. Vashishta, Computer-Aided Design of High-Temperature Materials, Oxford Univ. Press, Oxford, 1999.
2. F.F. Abraham, "Portrait of a Crack: Rapid Fracture Mechanics Using Parallel Molecular Dynamics," IEIE Computational Science & Engineering, Vol. 4, No. 2, 1997, pp. 66-77.
3. T.C. Germann and P.S. Lomdahl, "Recent Advances in Large-scale Atomistic Materials Simulations," Computing in Science & Engineering, Vol. 1, No. 2, 1999, pp. 10-11.
4. P. Vashishta et al., "Crack Propagation and Fracture in Ceramic Films - Million Atom Molecular Dynamics Simulations on Parallel Computers," Materials Science & Engineering B, Vol. 37, 1996, pp. 56-71.
5. M.W. Berry, "Massive Data Visualization," Computing in Science & Engineering, Vol. 1, No. 4, 1999, pp. 16-17,
6. I. Foster and C. Kesselman, The Grids: Blueprint for a New Computing Infrastructure, Morgan Kaufmann, San Francisco, 1999.
7. L. Greengard and V. Rokhlin, "A Fast Algorithm for Particle Simulations," J. Computational Physics, Vol. 73, 1987, pp. 325-348.
8. M.E. Tuckeman, B.J. Berne, and G.J. Martyna, "Reversible Multiple Time Scales Molecular Dynamics," J. Chemical Physics, Vol. 94, 1992, pp. 1990-2001.
9. A. Nakano, "A Rigid-Body Based Multiple Time-Scale Molecular Dynamics Simulation of Nanophase Materials," Int'l J. High Performance Computing Applications, Vol. 13, 1999, pp. 154-162.
10. A. Nakano, R.K. Kalia, and P. Vashishta, "Multiresolution Molecular Dynamics Algorithm for Realistic Materials Modeling on Parallel Computers," Computer Physics Communications, Vol. 83, 1994, pp. 197-214.
11. A.K. Rappe and W.A. Goddard, "Charge Equilibration for Molecular Dynamics Simulations," J. Physical Chemistry, Vol. 95, 1991, pp. 3358-3363.
12. S.W. Rick, S.J. Stuart, and B.J. Berne, "Dynamical Fluctuating Charge Force Field: Application to Liquid Water," J. Chemical Physics, Vol. 101, 1994, pp. 6141-6156.
13. F.H. Streitz and J.W. Mintmire, "Electrostatic Potentials for Metaloxide Surfaces and Interfaces," Physical Rev. B, Vol. 50, 1994, pp. 11996-12003.
14. J. Tersoff, "New Empirical Approach for the Structure and Energy of Covalent Systems," Physical Rev. B, Vol. 37, 1988, pp. 6991-7000.
15. D.W. Brenner, "Empirical Potentials for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films," Physical Rev. B, Vol. 42, 1990, pp. 9458-9471.
16. M.Z. Bazant, E. Kaxiras, and J.F. Justo, "Environment-Dependent Interatomic Potential for Bulk Silicon," Physical Rev. B, Vol. 56, 1997, pp. 8542-8552.
17. A. Nakano, "Parallel Multilevel Preconditioned Conjugate-gradient Approach to Variable-Charge Molecular Dynamics," Computer Phyics Communications, Vol. 104, 1997, pp. 59-69.
18. J.R. Pilkington and S.B. Baden, "Dynamic Partitioning of Non-uniform Structured Workloads with Spacefilling Curves," IEEE Trans. Parallel Distributed Systems, Vol. 7, 1996, pp. 288-299.
19. U. Fayyad, D. Haussler, and P. Stolorz, "Mining Scientific Data," Comm. ACM, Vol.39, No. 11, 1996, pp. 51-57.
20. 2 at High Pressures," Computer-Aided Design of High-Temperature Materials, A. Pechenik, R. K. Kalia, and P. Vashishta, eds., Oxford Univ. Press, Oxford, 1999, pp. 374-383.
21. D.J. Jacobs and B. Henderson, "An Algorithm for Two-dimensional Rigidity Percolation: The Pebble Game," J. Computational Physics, Vol. 137, 1997, p. 346-365.
22. E.B. Tadmor, R. Phillips, and M. Ortiz, "Mixed Atomistic and Continuum Models of Deformation in Solids," Langmuir, Vol. 12, 1996, pp. 4529-4534.
23. F.F. Abraham et al., "Spanning the Length Scales in Dynamic Simulation," Computers in Physics, Vol. 12, No. 6, 1998, pp. 538-546.