7 research outputs found
Elaborating Transition Interface Sampling Methods
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.Comment: 36 pages, 5 figure