We present an efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e., smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in configuration space. Free energy barriers and transition rates can then be determined by a standard umbrella sampling around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.
|Original language||English (US)|
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Aug 1 2002|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics