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  Optimized Multicanonical Monte Carlo Simulations



Time: 1:20pm, November 29 (Thursday)

Title: Optimized Multicanonical Monte Carlo Simulations

Speaker: Dr. A Rapallo
   (Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), Milano, Italy)

Place: Science Building III 1F SC157


Sampling in generalized statistical ensembles other than standard
microcanonical and canonical ones, has become a very popular mean
to study the thermodynamic properties of complex systems.
Based on the multicanonical approach and optimization of ensembles,
a method is presented allowing for accurate detection of the phase
transitions in metal nanoclusters and nanoalloys. The method is able to
detect the bottlenecks in the potential energy landscape and to perform
a more thorough sampling exactly in these critical regions relevant
to the phase transitions. Comparison with standard molecular dynamics
and canonical Monte Carlo are shown for Au clusters of different sizes.



Update: 2012/11/22
Contacts: Li-Chun Chen

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