Molecular potential energy surfaces by interpolation: Strategies for faster convergence

Journal of Chemical Physics

Volumn 121, Issue 20, 2004, Pages 9769-9775

  Moyano, Gloria E ^a   Collins, Michael A ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

INTERPOLATION; MOLECULAR ORIENTATION; MONTE CARLO METHODS; POLYNOMIALS; POTENTIAL ENERGY; QUANTUM THEORY; SURFACE PROPERTIES;

COMPUTATIONAL COST; MINIMUM ENERGY PATH (MEP); POTENTIAL ENERGY SURFACES (PES); QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 10844278994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1809579     Document Type: Article

References (14)

1. M. A. Collins, Theor. Chem. Acc. 108, 313 (2002).
2. T. Hollebeck, T.-S. Ho, and R. Herschel, Annu. Rev. Phys. Chem. 50, 537 (1999).
3. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
4. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
5. K. C. Thompson and M. A. Collins. J. Chem. Soc., Faraday Trans. 93, 871 (1997).
6. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
7. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
8. R. Farwig, Math. Comput. 46, 577 (1986); R. Farwig, in Algorithms for Approximation, edited by J. C. Mason and M. G. Cox (Clarendon, Oxford, 1987), p. 194.
9. R. Farwig, Math. Comput. 46, 577 (1986); R. Farwig, in Algorithms for Approximation, edited by J. C. Mason and M. G. Cox (Clarendon, Oxford, 1987), p. 194.
10. G. C. Schatz and H. Elgersma, Chem. Phys. Lett. 73, 21 (1980).
11. H. W. Schranz, S. Nordholm, and G. Nyman, J. Chem. Phys. 94, 1487 (1991).
12. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
13. R. P. A. Bettens, J. Am. Chem. Soc. 125, 584 (2003).
14. K. C. Thompson, D. L. Crittenden, and M. J. T. Jordan, J. Am. Chem. Soc. (to be published).