  Molecular dynamics (MD) simulations have been extensively used to study
phonons and gain insight, but direct comparisons to experimental data are often
difficult, due to a lack of empirical interatomic potentials (EIPs) for
different systems. As a result, this issue has become a major barrier to
realizing the promise associated with advanced atomistic level modeling
techniques. Here, we present a general method for specifically optimizing EIPs
from ab initio inputs for the study of phonon transport properties, thereby
resulting in phonon optimized potentials (POPs). The method uses a genetic
algorithm (GA) to directly fit to the key properties that determine whether or
not the atomic level dynamics and most notably the phonon transport are
described properly.
