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.
@article{arxiv.1610.02353,
title = {Phonon Optimized Potentials},
author = {Andrew Rohskopf and Hamid R. Seyf and Kiarash Gordiz and Asegun Henry},
journal= {arXiv preprint arXiv:1610.02353},
year = {2016}
}