We investigate the limits of effectiveness of classical spin simulations for predicting free induction decays (FIDs) measured by solid-state nuclear magnetic resonance on systems of quantum nuclear spins. The specific limits considered are associated with the range of interaction, the size of individual quantum spins, and the long-time behavior of the FID signals. We compare FIDs measured or computed for lattices of quantum spins (mainly spins 1/2) with the FIDs computed for the corresponding lattices of classical spins. Several cases of excellent quantitative agreement between quantum and classical FIDs are reported along with the cases of gradually decreasing quality of the agreement. We formulate semiempirical criteria defining the situations, when classical simulations are expected to accurately reproduce quantum FIDs. Our findings indicate that classical simulations may be a quantitatively accurate tool of first-principles calculations for a broad class of macroscopic systems, where individual quantum microscopic degrees of freedom are far from the classical limit.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 24 Mar 2015|