Abstract
The recently-proposed fourth-order propagator based on the multi-product expansion has been applied to path-integral Monte Carlo calculations for asymmetric quantum quadruploar rotors fixed at face-centered cubic lattice sites. The rotors are observed to undergo an orientational orderdisorder phase transition at a low temperature when the electric quadrupole-quadrupole interaction is strong enough. At intermediate interaction strength, a further decrease of temperature after the first transition to the ordered phase results in a reentrant transition back to the disordered phase. The theoretical phase diagram of these asymmetric rotors determined by using fourth-order path-integral Monte Carlo calculations is found to be in good quantitative agreement with the experimental one for solid hydrogen deuteride. This leads us to conclude that the fourth-order propagator can be effectively implemented for an accurate path-integral Monte Carlo calculation of a quantum many-body system with rotational degrees of freedom.
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