Dresden 2009 – wissenschaftliches Programm
DY 12.48: Poster
Dienstag, 24. März 2009, 14:30–16:30, P1A
Efficient free-energy calculation based on a generalized work fluctuation theorem — •Aljoscha Maria Hahn and Holger Then — Institut für Physik, Carl-von-Ossietzky-Universität Oldenburg
Traditional methods for the calculation of free-energies often converge extremely slow making it difficult to obtain accurate results. An example is the numerical computation of chemical potentials of fluids in the high density regime. The problem is that after inserting a test particle, the underlying phase space distribution does no longer coincide with its previous form.
A generalized work fluctuation theorem which includes bijective mappings of the underlying phase spaces allows the derivation of a maximum-likelihood estimator for the free-energy. By use of an appropriate map this estimator can, in principle, be made arbitrarily fast convergent.