A Ground State Monte Carlo Approach for Studies of Dipolar Systems with Rotational Degrees of Freedom

Abstract

We have developed a path integral ground state Monte Carlo (PIGSMC) algorithm for quantum simulations of rotating dipolar molecules, using a highly accurate sixth-order algorithm. The method allows us to calculate unbiased estimates of ground state properties of dipolar molecules in a variety of geometries, with or without an external electric field. To demonstrate the capability of the approach, we calculate the orientational phase diagram of a one dimensional lattice system of rotating point dipoles in the absence of any external electric fields. We find that for finite lattice size, this system exhibits an order–disorder transition at finite dipolar interaction strength in contrast to the well-known orientational disorder of the corresponding one dimensional O(3) quantum rotor models. Comparison of the quantum Monte Carlo results with a self-consistent field estimate of the phase transition shows the emergence of an ordered phase at non-zero dipolar strength, confirming the symmetry breaking role of the anisotropic dipole–dipole interaction.