ABSTRACT
We apply the irreversible event-chain Monte Carlo (ECMC) algorithm to the simulation of dense all-atom systems with long-range Coulomb interactions. ECMC is event-driven and exactly samples the Boltzmann distribution. It neither uses time-step approximations nor spatial cutoffs on the range of the interaction potentials. Most importantly, it need not evaluate the total Coulomb potential and thus circumvents the major computational bottleneck of traditional approaches. It only requires the derivatives of the two-particle Coulomb potential, for which we discuss mutually consistent choices. ECMC breaks up the total interaction potential into factors. For particle systems made up of neutral dipolar molecules, we demonstrate the superior performance of dipole-dipole factors that do not decompose the Coulomb potential beyond the two-molecule level. We demonstrate that these long-range factors can nevertheless lead to local lifting schemes, where subsequently moved particles are mostly close to each other. For the simple point-charge water model with flexible molecules (SPC/Fw), which combines the long-ranged intermolecular Coulomb potential with hydrogen-oxygen bond-length vibrations, a flexible hydrogen-oxygen-hydrogen bond angle, and Lennard-Jones oxygen-oxygen potentials, we break up the potential into factors containing between two and six particles. For this all-atom liquid-water model, we demonstrate that the computational complexity of ECMC scales very well with the system size. This is achieved in a pure particle-particle framework, without the interpolating mesh required for the efficient implementation of other modern Coulomb algorithms. Finally, we discuss prospects and challenges for ECMC and outline several future applications.
ABSTRACT
The two-dimensional harmonic XY (HXY) model is a spin model in which the classical spins interact via a piecewise parabolic potential. We argue that the HXY model should be regarded as the canonical classical lattice spin model of phase fluctuations in two-dimensional condensates, as it is the simplest model that guarantees the modular symmetry of the experimental systems. Here we formulate a lattice electric-field representation of the HXY model and contrast this with an analogous representation of the Villain model and the two-dimensional Coulomb gas with a purely rotational auxiliary field. We find that the HXY model is a spin-model analogue of a lattice electric-field model of the Coulomb gas with an auxiliary field, but with a temperature-dependent vacuum (electric) permittivity that encodes the coupling of the spin vortices to their background spin-wave medium. The spin vortices map to the Coulomb charges, while the spin-wave fluctuations correspond to auxiliary-field fluctuations. The coupling explains the striking differences in the high-temperature asymptotes of the specific heats of the HXY model and the Coulomb gas with an auxiliary field. Our results elucidate the propagation of effective long-range interactions throughout the HXY model (whose interactions are purely local) by the lattice electric fields. They also imply that global spin-twist excitations (topological-sector fluctuations) generated by local spin dynamics are ergodically excluded in the low-temperature phase. We discuss the relevance of these results to condensate physics.
