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DY: Fachverband Dynamik und Statistische Physik

DY 2: Statistical Physics (general)

DY 2.3: Vortrag

Montag, 14. März 2011, 10:45–11:00, ZEU 255

Generalization of the parQ method to the grand canonical ensemble — •René Haber and Karl Heinz Hoffmann — Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany

We present the extension of our transition matrix Monte Carlo method parQ[1] to the grand canonical ensemble. It calculates the density of states g(E,N) in a given energy and particle-number range from transition data. The method is easily parallelizeable, as one can fill the transition matrix from independent simulations running on different processors. It is also flexible in terms of the sampling scheme used as it can be adopted to standard Metropolis sampling, parallel tempering, Wang-Landau sampling as well as probably other sampling methods. At the end of the simulation the eigenvector corresponding to the eigenvalue 1 is calculated, which can be identified as the density of states. Results from simulations of simple Lennard-Jones systems as well as more complex hexadecane systems are presented.

[1] F. Heilmann and K. H. Hoffmann. Europhysics Letters, 70(2):155-161, 2005.