Finite temperature string method for the study of rare events.

By W. E, Weiqing Ren, Eric Vanden-Eijnden. Journal of Physical Chemistry B, 2002

1,410 citations recorded by the source corpus.

A method is presented for the study of rare events such as conformational changes arising in activated processes whose reaction coordinate is not known beforehand and for which the assumptions of transition state theory are invalid. The method samples the energy landscape adaptively and determines the isoprobability surfaces for the transition: by definition the trajectories initiated anywhere on one of these surfaces has equal probability to reach first one metastable set rather than the other. Upon weighting these surfaces by the equilibrium probability distribution, one obtains an effective transition pathway, i.e., a tube in configuration space inside which conformational changes occur with high probability, and the associated rate. The method is first validated on a simple two-dimensional example; then it is applied to a model of solid-solid transformation of a condensed system.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Statistical and Nonlinear Physics

View Paper: https://www.semanticscholar.org/paper/cfdda8e1b33a15d6a016b5b0b26e7269556fe77f

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

In Statistical and Nonlinear Physics

Citations in the corpus

Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems (2008, methodology): “…numerical approaches to solve these tasks have been suggested in the literature, such as transition path sampling, the nudged elastic band, the string method, the transfer operator approach, Perron cluster analysis and many others, see [16] [17] [18] [19] [20] [26] [46], and references therein.”
Minimum action method for the study of rare events (2004, methodology): “Most notable examples include the nudged elastic band method (NEB) [13] and the string method [3, 4, 21].”
Higher Order String Method for Finding Minimum Energy Paths (2003, methodology): “Introduction The string method is an efficient numerical method for finding transition pathways and transition rates in metastable systems [2][3][4][12].”
Stochastic switching in biology: from genotype to phenotype (2017, methodology): “A number of computational methods have been developed to address this problem, based on some form of efficient sampling of trajectories in state space transitioning from a state A to a state B, say [40, 127, 253].”