Cover Image, Volume 34, Issue 13


Abstract

original image

The cover portrays the application of the metropolis Monte-Carlo method used by E. Iype, M. Hütter, A. P. J. Jansen, S. V. Nedea, and C. C. M. Rindt on page 1143 to scale-up DFT results to generate an MD reactive force field (ReaxFF). The tedious optimization problem of finding the global minimum in a high dimensional parameter space, often encountered in force field optimization problems, can be solved efficiently by this approach. The stochastic nature of the algorithm enables one to determine the optimum values for the parameters even when one does not have a good starting point.

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