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A generalized approach to Wang-Landau simulations, macroscopicallyconstrained Wang-Landau, is proposed to simulate the density of states of asystem with multiple macroscopic order parameters. The method breaks amultidimensional random-walk process in phase space into many separate,one-dimensional random-walk processes in well-defined subspaces. Each of theserandom walks is constrained to a different set of values of the macroscopicorder parameters. When the multi-variable density of states is obtained for oneset of values of field-like model parameters, the density of states for anyother values of these parameters can be obtained by a simple transformation ofthe total system energy. All thermodynamic quantities of the system can then berapidly calculated at any point in the phase diagram. We demonstrate how to usethe multi-variable density of states to draw the phase diagram, as well asorder-parameter probability distributions at specific phase points, for a modelspin-crossover material: an antiferromagnetic Ising model with ferromagneticlong-range interactions. The field-like parameters in this model are aneffective magnetic field and the strength of the long-range interaction.

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams