Efficient potential energy surfaces from partially filled ab initio data over arbitrarily shaped regions

Journal of Chemical Physics

Volumn 114, Issue 9, 2001, Pages 3940-3944

  Hollebeek, Timothy ^a   Ho, Tak San ^a   Rabitz, Herschel ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; INTERPOLATION; SURFACES;

AB INITIO CALCULATIONS; POTENTIAL ENERGY SURFACES (PES); REPRODUCING KERNEL HILBERT SPACE (RKHS) METHODS;

POTENTIAL ENERGY;

EID: 0035280557     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1344887     Document Type: Article

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33. M. A. Collins, Adv. Chem. Phys. 93, 389 (1996).
34. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
35. K. C. Thompson and M. A. Collins, J. Chem. Soc., Faraday Trans. 93, 871 (1997).
36. R. P. A. Bettens, M. A. Collins, M. J. T. Jordan, and D. H. Zhang, J. Chem. Phys. 112, 10162 (2000).
37. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996).
38. T. Hollebeek, T.-S. Ho, and H. Rabitz, J. Chem. Phys. 106, 7223 (1997).
39. T. Hollebeek, T.-S. Ho, and H. Rabitz, Annu. Rev. Phys. Chem. 50, 537 (1999).
40. T.-S. Ho and H. Rabitz, J. Chem. Phys. 113, 3960 (2000).
41. T.-S. Ho, H. Rabitz, and G. Scoles, J. Chem. Phys. 112, 6218 (2000).
42. J. Higgins, T. Hollebeek, J. Reho, T.-S. Ho, K. K. Lehmann, H. Rabitz, G. Scoles, and M. Gutowski, J. Chem. Phys. 112, 5751 (2000).
43. D. K. Hoffman, A. Frishman, and D. J. Kouri, Chem. Phys. Lett. 262, 393 (1996).
44. A. Frishman, D. K. Hoffman, and D. J. Kouri, J. Chem. Phys. 107, 804 (1997).
45. A. Jäckle and H.-D. Meyer, J. Chem. Phys. 109, 3772 (1998).
46. R. Marquardt and M. Quack, J. Chem. Phys. 109, 10628 (1998).
47. V. Szalay, J. Chem. Phys. 111, 8804 (1999).
48. H.-G. Yu, S. Anderson, and G. Nyman, Chem. Phys. Lett. 321, 275 (2000).
49. R. J. Hinde, Comput. Phys. Commun. 130, 1 (2000).
50. Y.-S. M. Wu, A. Kupperman, and J. B. Anderson, Phys. Chem. Chem. Phys. 1, 929 (1999).
51. G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).
52. T.-S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 105, 10472 (1996).
53. G. C. Schatz, A. Papaioannou, L. A. Pederson, L. B. Harding, T. Hollebeek, T.-S. Ho, and H. Rabitz, J. Chem. Phys. 107, 2340 (1997).
54. N. Aronszajn, Trans. Am. Math. Soc. 68, 337 (1950).
55. C. de Boor and R. Lynch, J. Math. Mech. 15, 953 (1966).
56. P. J. Davis, Interpolation and Approximation (Dover, New York, 1975).
57. C. A. Micchelli, Constr. Approx. 2, 11 (1986).
58. R. Schaback, J. Comput. Appl. Math. 121, 165 (2000).
59. X. G. Hu, T.-S. Ho, H. Rabitz, and A. Askar, Phys. Rev. E 61, 5967 (2000).
60. S. Schulz and R. de Vivie-Riedle, Comput. Phys. 11, 647 (1997).
61. G. A. Parker, M. Keil, M. A. Morrison, and S. Crocchianti, J. Chem. Phys. 113, 957 (2000).
62. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran, 2nd ed. (Cambridge University Press, Cambridge, 1992), Chap. 2.