Wilding NB, Bruce AD
Department of Physics and Astronomy, The University of Edinburgh, Edinburgh, EH9 3JZ, Scotland, United Kingdom.
Phys Rev Lett. 2000 Dec 11;85(24):5138-41. doi: 10.1103/PhysRevLett.85.5138.
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilizes biased sampling techniques to enhance the probabilities of gateway states (in each phase) which are such that a global switch (to the other phase) can be implemented. Equilibrium freezing-point parameters can be determined directly, statistical uncertainties prescribed transparently, and finite-size effects quantified systematically. The method is potentially quite general. We apply it to the freezing of hard spheres.
