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Local Linear Least Square Fitting of Potential Energy Surface

Da W. Zhang

Department of Chemistry, New York University, New York, NY 10003, USA

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Yi M. Li

Department of Chemistry, New York University, New York, NY 10003, USA

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, and

J. Z. H. Zhang

Department of Chemistry, New York University, New York, NY 10003, USA

Institute of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

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https://doi.org/10.1142/S0219633603000525Cited by:1 (Source: Crossref)

Abstract

A local linear least square (LLLS) method to fit multidimensional potential energy surface for quantum dynamics calculation is presented. The method uses only energy data points within a local area in multidimentional space. The potential is fit using a linear least square method with singular value decomposition. The method is tested in quantum dynamical calculation for three-dimensional H + H₂ reaction. The result indicates that the local linear least square fitting is accurate and computationally efficient.

Keywords:

References

J. N. Murrell et al. , Molecular Potential Energy Functions ( Wiley , Chichester , 1984 ) . Google Scholar
N. Sathymurthy and L. M. Raff, J. Chem. Phys. 63, 464 (1975). Crossref, Web of Science, Google Scholar
A. J. C. Varandas, Adv. Chem. Phys. 74, 255 (1988), DOI: 10.1002/9780470141236.ch2. Web of Science, Google Scholar
D. H. Zhang and J. C. Light, J. Chem. Phys. 103, 9713 (1995), DOI: 10.1063/1.469934. Crossref, Web of Science, Google Scholar
T. S. Ho, T. Hollebeek and H. Rabitz, J. Chem. Phys. 105, 10472 (1996), DOI: 10.1063/1.472977. Crossref, Web of Science, Google Scholar
D. K. Hoffman, A. Frishman and D. J. Kouri, Chem. Phys. Lett. 262, 393 (1996); A. Frishman, D. K. Hoffman and D. J. Kouri, J. Chem. Phys. 107, 804 (1997) . Google Scholar
J. Ischtwan and M. A. Collins, J. Chem Phys. 100, 8080 (1994); M. J. T. Jordon, K. C. Thompson and M. A. Collins, J. Chem. Phys. 102, 5647 (1995) . Google Scholar
T. Ishida and G. C. Schatz, J. Chem. Phys. 107, 3558 (1997), DOI: 10.1063/1.474695. Crossref, Web of Science, Google Scholar
D. Y. Wanget al., Phys. Chem. Chem. Phys. 1, 1067 (1999), DOI: 10.1039/a808509i. Crossref, Web of Science, Google Scholar
D. H. Zhanget al., Chem. Phys. Lett. 307, 453 (1999), DOI: 10.1016/S0009-2614(99)00550-3. Crossref, Web of Science, Google Scholar
T. Ishida and G. C. Schatz, Chem. Phys. Lett. 314, 369 (1999), DOI: 10.1016/S0009-2614(99)00881-7. Crossref, Web of Science, Google Scholar
W. H. Press et al. , Numerical Recipes ( Cambridge , 1992 ) . Google Scholar
Q. Wu and J. Z. H. Zhang, Chem. Phys. Lett. 252, 195 (1996), DOI: 10.1016/0009-2614(96)00097-8. Crossref, Web of Science, Google Scholar
Q. Wu, J. Z. H. Zhang and J. M. Bowman, J. Chem. Phys. 107, 3607 (1997). Web of Science, Google Scholar
D. Y. Wang and J. Z. H. Zhang, J. Chem. Phys. 108, 10027 (1998), DOI: 10.1063/1.476463. Crossref, Web of Science, Google Scholar
D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 3671 (1994), DOI: 10.1063/1.467551. Crossref, Web of Science, Google Scholar
B. Liu, J. Chem. Phys. 58, 1924 (1973); P. Siegbahn and B. Liu, J. Chem. Phys. 68, 2457 (1978); D. G. Truhlar and C. J. Horowitz, J. Chem. Phys. 68, 2466 (1978) . Google Scholar
I. P. Hamilton and J. C. Light, J. Chem. Phys. 84, 306 (1986), DOI: 10.1063/1.450139. Crossref, Web of Science, Google Scholar