411 citations · 715 across the 5 of their papers we have counts for
4 papers · 1 filter
Graph Transformation Method for Calculating Waiting Times in Markov Chains
Semen A. Trygubenko, David J. Wales
We describe an exact approach for calculating transition probabilities and waiting times in finite-state discrete-time Markov processes. All the states and the rules for transition…
Finding pathways between distant local minima
Joanne M. Carr, Semen A. Trygubenko, David J. Wales
We report a new algorithm for constructing pathways between local minima that involve a large number of intervening transition states on the potential energy surface. A significant…
Analysis of cooperativity and localization for atomic rearrangements
Semen A. Trygubenko, David J. Wales
We propose new measures of localization and cooperativity for the analysis of atomic rearrangements. We show that for both clusters and bulk material cooperative rearrangements usu…
A Doubly Nudged Elastic Band Method for Finding Transition States
Semen A. Trygubenko, David J. Wales
A modification of the nudged elastic band (NEB) method is presented that enables stable optimisations to be run using both the limited-memory quasi-Newton (L-BFGS) and slow-respons…