Elaborating transition interface sampling methods
- Laboratoire de Physique/Centre Europeen de Calcul Atomique et Moleculaire, Ecole Normale Superieure de Lyon, 46 allee d'Italie, 69364 Lyon Cedex 07 (France)
- Van't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam (Netherlands)
We review two recently developed efficient methods for calculating rate constants of processes dominated by rare events in high-dimensional complex systems. The first is transition interface sampling (TIS), based on the measurement of effective fluxes through hypersurfaces in phase space. TIS improves efficiency with respect to standard transition path sampling (TPS) rate constant techniques, because it allows a variable path length and is less sensitive to recrossings. The second method is the partial path version of TIS. Developed for diffusive processes, it exploits the loss of long time correlation. We discuss the relation between the new techniques and the standard reactive flux methods in detail. Path sampling algorithms can suffer from ergodicity problems, and we introduce several new techniques to alleviate these problems, notably path swapping, stochastic configurational bias Monte Carlo shooting moves and order-parameter free path sampling. In addition, we give algorithms to calculate other interesting properties from path ensembles besides rate constants, such as activation energies and reaction mechanisms.
- OSTI ID:
- 20687229
- Journal Information:
- Journal of Computational Physics, Vol. 205, Issue 1; Other Information: DOI: 10.1016/j.jcp.2004.11.003; PII: S0021-9991(04)00462-0; Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
- Country of Publication:
- United States
- Language:
- English
Similar Records
Efficient cosmological parameter estimation with Hamiltonian Monte Carlo technique
Surface Code Compilation via Edge-Disjoint Paths