Fig. 6
From: Large scale hybrid Monte Carlo simulations for structure and property prediction
Sets of 20 randomly generated trial states for the model Mexican-hat potential using MMC a and HMC b algorithms. Temperature is chosen so that kBT = 0.02U0. Trial states that would have been rejected and accepted are indicated with red and blue dots, respectively. The initial state is indicated by a yellow dot. c shows a schematic representation of the energy landscape for the case of domain wall relaxation in bulk BaTiO3 discussed in section 2. The yellow circle indicates the s↑↓ microscopic state corresponding to equal-volume domains with opposite polarization orientations, while s↑ and s↓ states (blue circles) correspond to two symmetry-related monodomain ground states with polarization pointing along [001] and [001̄] p.c. directions, respectively. Motion through the shallow valley connecting s↑↓ and s↑ (s↓) microscopic states is achieved by a shifting the domain wall along its normal
