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We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through atomic-displacement-space, leading from one structure to the other by way of an intervening transformation that switches one set of lattice vectors for another. The configurations of both structures can thus be sampled within a single Monte Carlo process, and the difference between their free energies evaluated directly from the ratio of the measured probabilities of each. The method is used to determine the difference between the free energies of the fcc and hcp crystalline phases of a system of hard spheres.
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a candidate config
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system in questi
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 utilises biased sampling techniques to enhance the probabilities of ga
The diagrammatic Monte Carlo (Diag-MC) method is a numerical technique which samples the entire diagrammatic series of the Greens function in quantum many-body systems. In this work, we incorporate the flat histogram principle in the diagrammatic Mon
The Cooperative Motion Algorithm is an efficient lattice method to simulate dense polymer systems and is often used with two different criteria to generate a Markov chain in the configuration space. While the first method is the well-established Metr