Numerical simulations of a spin dynamics model based on a path integral approach

Abstract

Inspired by path integral molecular dynamics, we build a spin model, in terms of spin coherent states, from which we can compute the quantum expectation values of a spin in a constant magnetic field, at finite temperature. This formulation facilitates the description of a discrete quantum spin system in terms of a continuous classical model and recasts the quantum spin effects within the framework of path integrals in a double 1/s and ħs expansion, where s is the magnitude of the spin. In particular, it allows for a much more direct path to the low- and high-temperature limits of the quantum system and to the definition of effective classical Hamiltonians that describe both thermal and quantum fluctuations. In this formalism, the quantum properties of the spins emerge as an effective anisotropy. We use atomistic spin dynamics to sample the path integral, calculate thermodynamic observables, and show that our effective classical models can reproduce the thermal expectation values of the quantum system within temperature ranges relevant for studying magnetic ordering.