We present a piecewise interpolation method for use in direct molecular dynamics calculations. The method smoothly and exactly reproduces function and gradient data on a multidimensional rectangular grid. It can be applied to significantly increase the efficiency of direct classical dynamics calculations. To illustrate its efficiency and accuracy, the method is applied to the classical dynamics of a strongly coupled two-dimensional model.
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Letter| December 22 2001
A local interpolation method for direct classical dynamics calculations
Kurt M. Christoffel;
Joel M. Bowman;
Kurt M. Christoffel, Joel M. Bowman, Bastiaan J. Braams; A local interpolation method for direct classical dynamics calculations. J. Chem. Phys. 22 December 2001; 115 (24): 11021–11024. https://doi.org/10.1063/1.1429654
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