title: Extending the parQ transition matrix method to grand canonical ensembles.
abstract: Phase coexistence properties as well as other thermodynamic features of fluids can be effectively determined from the grand canonical density of states (DOS). We present an extension of the parQ transition matrix method in combination with the efasTM method as a very fast approach for determining the grand canonical DOS from the transition matrix. The efasTM method minimizes the deviation from detailed balance in the transition matrix using a fast Krylov-based equation solver. The method allows a very effective use of state space transition data obtained by different exploration schemes. An application to a Lennard-Jones system produces phase coexistence properties of the same quality as reference data.
authors.affiliation: Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany.
authors.forename: René
authors.initials: R
authors.lastname: Haber
authors.affiliation: Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany.
authors.forename: Karl Heinz
authors.initials: KH
authors.lastname: Hoffmann