Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm

Journal of Chemical Physics

Volumn 104, Issue 7, 1996, Pages 2684-2691

  Gregurick, Susan K ^a   Alexander, Millard H ^a   Hartke, Bernd ^b  

^a Bldg 142   (United States)

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000879057     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470990     Document Type: Article

References (47)

1. K. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science 220, 671 (1983).
2. K. S. Kirkpatrick, J. Stat. Phys. 34, 975 (1984).
3. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes: The Art of Scientific Computing (FORTRAN Version), 2nd Ed. (Cambridge University Press, Cambridge, 1990).
4. P. J. M. van Laaarhoven and E. H. L. Aarts, Simulated Annealing: Theory and Applications (Reidel, Dordrecht, 1987).
5. A. B. Finnila, M. A. Gomez, C. Sebenik, C. Stenson, and J. D. Doll, Chem. Phys. Lett. 219, 343 (1994).
6. L. Piela, J. Kostrowicki, and H. A. Scheraga, J. Phys. Chem. 93, 339 (1989).
7. L. S. Reid and J. M. Thornton, Proteins 5, 170 (1989).
8. E. R. Hansen, Numer. Math. 34, 247 (1980).
9. P. Tuffery, C. Etchebest, S. Hazout, and R. Lavery, J. Biomol. Struct. Dynam. 8, 1267 (1991).
10. R. S. Judson, M. E. Colvin, J. C. Meza, A. Huffer, and D. Gutierrez, Int. J. Quantum Chem. 44, 277 (1992).
11. R. Smith, Comp. Phys: Comm. 71, 134 (1992).
12. W. Linert, P. Margl, and I. Lukovits, Comp. Chem. 16, 61 (1992).
13. B. Hartke, J. Phys. Chem. 97, 9973 (1993).
14. R. S. Judson, E. P. Jaeger, A. M. Treasurywala, and M. L. Peterson, J. Comp. Chem. 14, 1407 (1993).
15. D. B. McCarrah and R. S. Judson, J. Comp. Chem. 14, 1385 (1993).
16. Y. Xiao and D. E. Williams, Chem. Phys. Lett. 215, 17 (1993).
17. S. Forrest, Science 261, 872 (1993).
18. J. Mestres and G. E. Scuseria, J. Comp. Chem. 16, 729 (1995).
19. J. A. Nelder and R. Mead, Comp. J. 8, 308 (1965).
20. F. H. Stillinger and D. K. Stillinger, J. Chem. Phys. 93, 6106 (1990).
21. A. Basu and L. N. Frazer, Science 249, 1409 (1990).
22. H. Szu and R. Hartley, Phys. Lett. A 122, 157 (1987).
23. L. Ingber, 1994. Information and programs available from website http://www.alumni.caltech.edu/~ingber/
24. J. M. Hammersley and D. C. Handscomb, Monte Carlo Methods (Methuen, London, 1965), Chap. 9.
25. D. E. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning (Addison-Wesley, Reading, MA, 1989).
26. L. Davis, Genetic Algorithms and Simulated Annealing (Pitman, London, 1987).
27. T. Back and H.-P. Schwefel, Evol. Comp. 1, 1 (1993).
28. G. H. Gates, Jr., R. Pachter, L. D. Merkle, and G. B. Lamont, Abstracts of the International Supercomputer Users Group; 1995 Annual North American Users Conference, Beaverton, OR, 1995, available from website http:/Avww.cs.sandia.gov/ISUG/program.html
29. T. E. Davis and J. C. Principe, Abstracts of the Fourth International Conference on Genetic Algorithms, 1991, p. 174.
30. M. R. Hoare and P. Pal, Adv. Phys. 20, 161 (1971).
31. We found, somewhat empirically, that with mutation rates lower than 10% convergence to the global minimum was slower. With higher mutation rates, well adapted individuals are too easily lost.
32. J. A. Northby, J. Chem. Phys. 87, 6166 (1987).
33. C. S. Maranas and C. A. Floudas, J. Chem. Phys. 97, 7667 (1992).
34. E. Hwang, Y.-L. Huang, P. J. Dagdigian, and M. H. Alexander, J. Chem. Phys. 98, 8484 (1993).
35. L. C. Balling and J. J. Wright, J. Chem. Phys. 79, 2941 (1983).
36. R. A. Aziz and M. J. Slaman, Mol. Phys. 58, 679 (1986).
37. J. Boatz and M. Fajardo, Abstracts of the Proceedings of the High Energy Density Materials Contractor's Conference, Wood's Hole, MA, 1993.
38. J. A. Boatz and M. E. Fajardo, J. Chem. Phys. 101, 3472 (1994).
39. A. I. Krylov and R. B. Gerber, Chem. Phys. Lett. 231, 395 (1994).
40. A. I. Krylov, R. B. Gerber, and V. A. Apkarian, Chem. Phys. 189, 261 (1994).
41. S. Castellano and A. A. Bothner-By, J. Chem. Phys. 41, 3863 (1964).
42. C. Tsoo, D. A. Estrin, and S. J. Singer, J. Chem. Phys. 93, 7187 (1990).
43. C. Tsoo, D. A. Estrin, and S. J. Singer, J. Chem. Phys. 96, 7977 (1992).
44. G. Martyna, C. Cheng, and M. L. Klein, J. Chem. Phys. 95, 1318 (1991).
45. R. P. Saxon, R. E. Olson, and B. Liu, J. Chem. Phys. 67, 2692 (1977).
46. D. E. Goldberg, K. Deb, H. Kargupta, and G. Harik, Abstracts of Fifth International Conference on Genetic Algorithms, Urbana-Champaign, Illinois, 1993, p. 56.
47. M. A. Lee and H. Takagi, Abstracts of the Fifth International Conference on Genetic Algorithms, Urbana-Champaign, Illinois, 1993, p. 76.