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A method for accelerating the molecular dynamics simulation of infrequent events
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47.Alternatively, D could be computed exactly for this potential using TST and dynamical corrections for each of the saddle planes, so that the kinetic Monte Carlo simulation would be based on the correct rate constants for each type of escape event (single jump to left, single jump to right, double jump to left, etc. ) out of each unique minimum.
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53.A commonly used approximation to the full harmonic treatment, in which the frequency factor is replaced by the frequency of the vibrational mode at the minimum corresponding to motion towards the saddle point (when such a mode can be uniquely identified), is not as accurate. The x-direction frequency of the adatom with all other atoms held fixed is 41% lower than the Vineyard frequency. The frequency of the -predominant eigenmode of the full 27-dimensional system is 61% low.
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