Energy Barriers and Activated Dynamics in a Supercooled Lennard-Jones   Liquid
  We study the relation of the potential energy landscape (PEL) topography to relaxation dynamics of a small model glass former of Lennard-Jones type. The mechanism under investigation is the hopping betweem superstructures of PEL mimima, called metabasins (MB). From the mean durations $\tauphi$ of visits to MBs, we derive effective depths of these objects by the relation $\Eapp=\d\ln\tauphi/\d\beta$, where $\beta=1/\kB T$. Since the apparent activation energies $\Eapp$ are of purely dynamical origin, we look for a quantitative relation to PEL structure. A consequence of the rugged nature of MBs is that escapes from MBs are not single hops between PEL minima, but complicated multi-minima sequences. We introduce the concept of return probabilities to the bottom of MBs in order to judge whether the attraction range of a MB was left. We then compute the energy barriers that were surmounted. These turn out to be in good agreement with the effective depths $\Eapp$, calculated from dynamics. Barriers are identified with the help of a new method, which accurately performs a descent along the ridge between two minima. A comparison to another method is given. We analyze the population of transition regions between minima, called basin borders. No indication for the mechanism of diffusion to change around the mode-coupling transition can be found. We discuss the question whether the one-dimensional reaction paths connecting two minima are relevant for the calculation of reaction rates at the temperatures under study. 
Burkhard Doliwa, Andreas Heuer