Publications in Scientific Journals:
L. Qin, C. Dellago, E. Kozeschnik:
"An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations";
Journal of Chemical Physics,
150
(2019),
150, 094114;
1
- 11.
English abstract:
We propose a Reweighted Partial Path (RPP) method to compute free energy profiles for diffusive processes in single Transition Interface
Sampling (TIS) or Forward Flux Sampling (FFS) simulations. The method employs a partial path reweighting strategy, based on the memory
loss assumption for diffusive systems, to derive the equilibrium distribution of states along a chosen order parameter from TIS or FFS trajectories.
No additional calculations such as reverse TIS or umbrella sampling are required. The application of the RPP method is demonstrated
by calculating the nucleation free energy of early-stage Cu precipitates in a dilute Fe-Cu alloy.
Keywords:
free energy profiles, transition interface sampling, forward flux sampling simulations
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1063/1.5080933
Created from the Publication Database of the Vienna University of Technology.