Phase switch Monte Carlo

Phase switch Monte Carlo is a general simulation approach for sampling the disjoint configuration spaces associated with coexisting phases within a single simulation. The method employs 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 coexistence parameters can be determined directly; statistical uncertainties prescribed transparently; and finite-size effects quantified systematically. The method is particular useful in cases where one or both of the coexisting phases is a solid.

References

1. A. D. Bruce, N. B. Wilding, and G. J. Ackland "Free Energy of Crystalline Solids: A Lattice-Switch Monte Carlo Method", Physical Review Letters 79 pp. 3002-3005 (1997)
2. N. B. Wilding and A. D. Bruce "Freezing by Monte Carlo Phase Switch", Physical Review Letters 85 pp. 5138-5141 (2000)
3. Nigel B. Wilding "Phase Switch Monte Carlo", AIP Conference Proceedings 690 pp. 349-355 (2003)
4. Alastair D. Bruce and Nigel B. Wilding "Computational Strategies for Mapping Equilibrium Phase Diagrams", Advances in Chemical Physics 127 pp. 1-64 (2003)
5. G.C. McNeil-Watson and N.B. Wilding "Freezing line of the Lennard-Jones fluid: a Phase Switch Monte Carlo Study", Journal of Chemical Physics 124, 064504 (2006).