Fast calculation of the density of states of a fluid by Monte Carlo simulations.
Two related methods are proposed to calculate the density of states of a fluid from Monte Carlo simulations. In contrast to previous approaches, which require that histograms be accumulated in a stochastic manner, the methods proposed here rely on evaluation of the instantaneous temperature. In the first method, the temperature is calculated from the gradient of the forces. In the second, it is estimated from the kinetic contribution to the total energy. The validity and usefulness of the new approaches are demonstrated by presenting results from simulations of a Lennard-Jones fluid. It is shown that the new methods are considerably faster than previously available techniques.
Yan
Qiliang
Q
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
de Pablo
Juan J
JJ
D000465:Algorithms; D003198:Computer Simulation; D007700:Kinetics; D008956:Models, Chemical; D009010:Monte Carlo Method; D013816:Thermodynamics