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Efficient Sampling of Saddle Points with the Minimum-Mode Following Method
SIAM Journal on Scientific Computing
The problem of sampling low lying, first-order saddle points on a high dimensional surface is discussed and a method presented for improving the sampling efficiency. The discussion is in the context of an energy surface for a system of atoms and thermally activated transitions in solids treated within the harmonic approximation to transition state theory. Given a local minimum as an initial state and a small, initial displacement, the minimum-mode following method is used to climb up to adoi:10.1137/100792743 fatcat:w6mkaw44vrctjn7tryzlp3wk5m