Comparison of methods for finding saddle points without knowledge of the final states

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9776-9792

  Olsen, R A ^a   Kroes, G J ^a   Henkelman, G ^b   Arnaldsson, A ^c   Jonsson H ^c,d  

^a LEIDEN UNIVERSITY   (Netherlands)

^b The University of Texas at Austin   (United States)

^c UNIVERSITY OF WASHINGTON   (United States)

^d UNIVERSITY OF ICELAND   (Iceland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL COMPLEXITY; DEGREES OF FREEDOM (MECHANICS); HARMONIC ANALYSIS; OPTIMIZATION; POTENTIAL ENERGY; RATE CONSTANTS;

HARMONIC APPROXIMATION; POTENTIAL ENERGY SURFACE (PES); RATIONAL FUNCTION OPTIMIZATION (RFO);

SURFACE CHEMISTRY;

EID: 10844224689     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1809574     Document Type: Article

References (49)

1. C. J. Cerjan and W. H. Miller, J. Chem. Phys. 75, 2800 (1981).
2. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
3. J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 87, 2745 (1983).
4. H. Taylor and J. Simons, J. Phys. Chem. 89, 684 (1985).
5. A. Banerjee, N. Adams, J. Simons, and R. Shepard, J. Phys. Chem. 89, 52 (1985).
6. J. Baker, J. Comput. Chem. 7, 385 (1986).
7. J. Baker, J. Comput. Chem. 8, 563 (1987).
8. J. Nichols, H. Taylor, P. Schmidt, and J. Simons, J. Chem. Phys. 92, 340 (1989).
9. J. Simons and J. Nichols, Int. J. Quantum Chem., Symp. 24, 263 (1990).
10. J. M. Bofill, J. Comput. Chem. 15, 1 (1994).
11. G. T. Barkema and N. Mousseau, Phys. Rev. Lett. 77, 4358 (1996).
12. J. M. Bofill, Chem. Phys. Lett. 260, 359 (1996).
13. J. P. K. Doye and D. J. Wales, Z. Phys. D: At., Mol. Clusters 40, 194 (1997).
14. W. Quapp, M. Hirsch, O. Imig, and D. Heidrich, J. Comput. Chem. 19, 1087 (1998).
15. N. Mousseau and G. T. Barkema, Phys. Rev. E 57, 2419 (1998).
16. L. J. Munro and D. J. Wales. Phys. Rev. B 59, 3969 (1999).
17. G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999); G. Henkelman, B. Uberuaga, and H. Jónsson, ibid. 113, 9901 (2000).
18. G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999); G. Henkelman, B. Uberuaga, and H. Jónsson, ibid. 113, 9901 (2000).
19. J. M. Anglada, E. Besalú, J. M. Bofill, and J. Rubio, J. Math. Chem. 25, 85 (1999).
20. R. Malek and N. Mousseau, Phys. Rev. E 62, 7723 (2000).
21. S. R. Billeter, A. J. Turner, and W. Thiel, Phys. Chem. Chem. Phys. 2, 2177 (2000).
22. J. M. Bofill and J. M. Anglada, Theor. Chem. Acc. 105, 463 (2001).
23. G. H. Jóhannesson and H. Jónsson, J. Chem. Phys. 115, 9644 (2001).
24. Ö. Farkas and H. B. Schlegel, Phys. Chem. Chem. Phys. 4, 11 (2002).
25. P. Deglmann and F. Furche, J. Chem. Phys. 117, 9535 (2002).
26. B. Peters, W. Liang, A. T. Bell, and A. Chakraborty, J. Chem. Phys. 118, 9533 (2003).
27. M. V. Fernández-Serra, E. Artacho, and J. M. Soler, Phys. Rev. B 67, 100101(R) (2003).
28. R. Crehuet and M. J. Field, J. Chem. Phys. 118, 9563 (2003).
29. G. Henkelman, G. Jóhannesson, and H. Jónsson, in Progress in Theoretical Chemistry and Physics, edited by S. D. Schwartz (Kluwer Academic, Dordrecht, 2000), Vol. 5.
30. H. B. Schlegel, J. Comput. Chem. 24, 1514 (2003).
31. P. J. Feibelman, Phys. Rev. Lett. 65, 729 (1990).
32. P. Salvador, J. Phys. Chem. 89, 3863 (1985).
33. J. Augustynski, Struct. Bonding (Berlin) 69, 1 (1988).
34. K. J. Gross, S. Guthrie, S. Takara, and G. Thomas, J. Alloys Compd. 297, 270 (2000).
35. W. Nowak, R. Czerminski, and R. Elber, J. Am. Chem. Soc. 113, 5627 (1991).
36. M. Pavlov, P. E. M. Siegbahn, M. R. A. Blomberg, and R. H. Crabtree, J. Am. Chem. Soc. 120, 548 (1998).
37. C. Alhambra, J. Gao, J. C. Corchado, J. Villa, and D. G. Truhlar, J. Am. Chem. Soc. 121, 2253 (1999).
38. P. E. M. Siegbahn and M. R. A. Blomberg, Chem. Rev. (Washington, D.C.) 100, 421 (2000).
39. M. Stein, E. van Lenthe, E. J. Baerends, and W. Lubitz, J. Am. Chem. Soc. 123, 5839 (2001).
40. F. Himo and P. E. M. Siegbahn, Chem. Rev. (Washington, D.C.) 103, 2421 (2003).
41. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
42. M. T. Heath, Scientific Computing: An Introductory Survey, McGraw-Hill Series in Computer Science (McGraw-Hill, New York, 1997).
43. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Nu-merical Recipes in Fortran 77: The Art of Scientific Computing, 2nd ed. (Cambridge University Press, Cambridge, 1992).
44. B. N. Parlett, The Symmetric Eigenvalue Problem, Prentice-Hall series in computational mathematics (Prentice-Hall, Englewood Cliffs, NJ, 1980).
45. G. H. Golub and C. F. van Loan, Matrix Computations, 3rd ed. (John Hopkins University Press, Baltimore, 1996).
46. E. Anderson, Z. Bai, C. Bischof et al., LAPACK Users' Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999), ISBN 0-89871-447-8 (paperback).
47. M. J. D. Powell, Nonlinear programing (Academic, New York, 1970).
48. B. A. Murtagh and R. W. H. Sargent, Comput. J. 13, 185 (1970).
49. D. W. Bassett and P. R. Webber, Surf. Sci. 70, 520 (1978).