Efficient hybrid evolutionary optimization of interatomic potential models

Journal of Chemical Physics

Volumn 132, Issue 2, 2010, Pages

  Brown, W Michael ^a   Thompson, Aidan P ^a   Schultz, Peter A ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CONFIGURATION; COMPUTATION TIME; EMPIRICAL MODEL; HIERARCHICAL FAIR COMPETITIONS; HYBRID EVOLUTIONARY OPTIMIZATIONS; INTERATOMIC POTENTIAL; INTERATOMIC POTENTIAL MODELS; LOCAL SEARCH; MATERIALS SYSTEMS; MODEL DEVELOPMENT; PARTICLE FORCES; POPULATION-BASED OPTIMIZATION; PROBLEM DIFFICULTY; SYSTEM ENERGY; TRAINING SETS; VECTORIZATION;

ATOMS; COMPUTATIONAL EFFICIENCY; GENETIC PROGRAMMING; PARALLEL PROGRAMMING;

STRATEGIC PLANNING;

EID: 74549134634     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3294562     Document Type: Article

References (40)

1. R. Everaers and M. R. Ejtehadi, Phys. Rev. E 1063-651X 67, 041710 (2003). 10.1103/PhysRevE.67.041710
2. M. Muller, K. Katsov, and M. Schick, Phys. Rep. 0370-1573 434, 113 (2006). 10.1016/j.physrep.2006.08.003
3. J. Baschnagel, K. Binder, P. Doruker, A. A. Gusev, O. Hahn, K. Kremer, W. L. Mattice, F. Muller-Plathe, M. Murat, W. Paul, S. Santos, U. W. Suter, and V. Tries, Advances in Polymer Science: Viscoelasticity, Atomistic Models, Statistical Chemistry (Springer, Berlin, 2000), Vol. 152, pp. 41. 10.1007/3-540-46778-5-2
4. S. O. Nielsen, C. F. Lopez, G. Srinivas, and M. L. Klein, J. Phys.: Condens. Matter 0953-8984 16, R481 (2004). 10.1088/0953-8984/16/15/R03
5. V. Tozzini, Curr. Opin. Struct. Biol. 0959-440X 15, 144 (2005). 10.1016/j.sbi.2005.02.005
6. P. J. Bond, J. Holyoake, A. Ivetac, S. Khalid, and M. S. P. Sansom, J. Struct. Biol. 1047-8477 157, 593 (2007). 10.1016/j.jsb.2006.10.004 (Pubitemid 46304257)
7. F. Muller-Plathe, ChemPhysChem 1439-4235 3, 754 (2002). 10.1002/1439-7641(20020916)3:9<754::AID-CPHC754>3.0.CO;2-U
8. L. Saiz and M. L. Klein, Acc. Chem. Res. 0001-4842 35, 482 (2002). 10.1021/ar010167c
9. S. Izvekov and G. A. Voth, J. Phys. Chem. B 1089-5647 109, 2469 (2005). 10.1021/jp044629q (Pubitemid 40304419)
10. W. G. Noid, J. W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, and H. C. Andersen, J. Chem. Phys. 0021-9606 128, 11 (2008).
11. S. Izvekov and G. A. Voth, J. Chem. Phys. 0021-9606 123, 13 (2005).
12. M. Praprotnik, L. Delle Site, and K. Kremer, Annu. Rev. Phys. Chem. 0066-426X 59, 545 (2008). 10.1146/annurev.physchem.59.032607.093707 (Pubitemid 351703397)
13. J. R. Koza, Genetic Programming (MIT Press, Cambridge, Massachusetts, 1992).
14. M. Schmidt and H. Lipson, Science 0036-8075 324, 81 (2009). 10.1126/science.1165893
15. A. Gross, M. Scheffler, M. J. Mehl, and D. A. Papaconstantopoulos, Phys. Rev. Lett. 0031-9007 82, 1209 (1999). 10.1103/PhysRevLett.82.1209
16. G. Wiesenekker, G. J. Kroes, and E. J. Baerends, J. Chem. Phys. 0021-9606 104, 7344 (1996). 10.1063/1.471402
17. J. Behler, S. Lorenz, and K. Reuter, J. Chem. Phys. 0021-9606 127, 014705 (2007). 10.1063/1.2746232 (Pubitemid 47245143)
18. F. Camastra, Pattern Recogn. 0031-3203 36, 2945 (2003). 10.1016/S0031-3203(03)00176-6 (Pubitemid 37293405)
19. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 0021-9606 111, 816 (1999). 10.1063/1.479368
20. C. Crespos, M. A. Collins, E. Pijper, and G. J. Kroes, Chem. Phys. Lett. 0009-2614 376, 566 (2003). 10.1016/S0009-2614(03)01033-9
21. C. Crespos, M. A. Collins, E. Pijper, and G. J. Kroes, J. Chem. Phys. 0021-9606 120, 2392 (2004). 10.1063/1.1637337
22. H. F. Busnengo, W. Dong, and A. Salin, Chem. Phys. Lett. 0009-2614 320, 328 (2000). 10.1016/S0009-2614(00)00239-6
23. C. Crespos, H. F. Busnengo, W. Dong, and A. Salin, J. Chem. Phys. 0021-9606 114, 10954 (2001). 10.1063/1.1375153 (Pubitemid 32611189)
24. G. Kresse, Phys. Rev. B 0163-1829 62, 8295 (2000). 10.1103/PhysRevB.62. 8295 (Pubitemid 32336191)
25. R. A. Olsen, H. F. Busnengo, A. Salin, M. F. Somers, G. J. Kroes, and E. J. Baerends, J. Chem. Phys. 0021-9606 116, 3841 (2002). 10.1063/1.1446852 (Pubitemid 34923822)
26. A. C. P. Bittencourt, F. V. Prudente, and J. D. M. Vianna, Chem. Phys. 0301-0104 297, 153 (2004). 10.1016/j.chemphys.2003.10.015
27. F. V. Prudente, P. H. Acioli, and J. J. S. Neto, J. Chem. Phys. 0021-9606 109, 8801 (1998). 10.1063/1.477550 (Pubitemid 128672457)
28. D. E. Makarov and H. Metiu, J. Chem. Phys. 0021-9606 108, 590 (1998). 10.1063/1.475421
29. A. Slepoy, M. D. Peters, and A. P. Thompson, J. Comput. Chem. 0192-8651 28, 2465 (2007). 10.1002/jcc.20710 (Pubitemid 47597388)
30. F. H. Stillinger and T. A. Weber, Phys. Rev. B 0163-1829 31, 5262 (1985). 10.1103/PhysRevB.31.5262
31. J. Tersoff, Phys. Rev. B 0163-1829 37, 6991 (1988). 10.1103/PhysRevB.37. 6991
32. S. J. Cook and P. Clancy, Phys. Rev. B 0163-1829 47, 7686 (1993). 10.1103/PhysRevB.47.7686
33. C. Cagne and M. Parizeau, Int. J. Pattern Recognit. Artif. Intell. 0218-0014 15, 173 (2006).
34. M. Snir, S. Otto, S. Huss-Lederman, D. Walker, and J. Dongarra, MPI: The Complete Reference (MIT Press, Cambridge, MA, 1995).
35. M. Nowostawski and R. Poli, International Conference on Knowledge-Based Intelligent Information Engineering Systems, Adelaide, 1999 (unpublished), p. 88.
36. J. J. Hu, E. Goodman, K. Seo, Z. Fan, and R. Rosenberg, Evol. Comput. 1063-6560 13, 241 (2005). 10.1162/1063656054088530 (Pubitemid 40892154)
37. J. J. Hu, E. Goodman, K. Seo, and M. Pei, Proceedings of the Genetic and Evolutionary Computation Conference, New York, 2002 (unpublished), p. 772.
38. Y. Yang, C. Wang, and C. K. Soh, J. Comput. Civ. Eng. 0887-3801 21, 311 (2007). 10.1061/(ASCE)0887-3801(2007)21:5(311) (Pubitemid 47258906)
39. J. A. Nelder and R. Mead, Comput. J. 0010-4620 7, 308 (1965).
40. J. E. Lennard-Jones, "Cohesion", Proceedings of the Physical Society 43, 461 (1931). 10.1088/0959-5309/43/5/301