Investigating rare events by transition interface sampling

2003/11/25 by Daniele Moroni, Titus S. van Erp, Peter G. Bolhuis · 1 citation
Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Spectroscopy and Quantum Chemical Studies #Theoretical and Computational Physics #cond-mat.stat-mech

paper · pdf · doi:10.1016/j.physa.2004.04.033

12 pages, 1 figure, contributed paper to the proceedings of NEXT 2003, Second Sardinian International Conference on News and Expectations in Thermostatistics, 21-28 Sep 2003, Cagliari (Italy)

arxiv created 2003/11/25 · openalex publication_date 2004/05/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We briefly review simulation schemes for the investigation of rare transitions and we resume the recently introduced Transition Interface Sampling, a method in which the computation of rate constants is recast into the computation of fluxes through interfaces dividing the reactant and product state.

Citations

• A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
• Constrained reaction coordinate dynamics for the simulation of rare events
• Reversible work transition state theory: application to dissociative adsorption of hydrogen
• TRANSITIONPATHSAMPLING: Throwing Ropes Over Rough Mountain Passes, in the Dark

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