Kinetics in one-dimensional lattice gas and Ising models from time-dependent density functional theory

摘要

Time-dependent density functional theory, proposed recently in the context ofatomic diffusion and non-equilibrium processes in solids, is tested againstMonte Carlo simulation. In order to assess the basic approximation of thattheory, the representation of non-equilibrium states by a local equilibriumdistribution function, we focus on one-dimensional lattice models, where allequilibrium properties can be worked exactly from the known free energy as afunctional of the density. This functional determines the thermodynamic drivingforces away from equilibrium. In our studies of the interfacial kinetics ofatomic hopping and spin relaxation, we find excellent agreement withsimulations, suggesting that the method is useful also for treating morecomplex problems.