Empirical interatomic potentials optimized for phonon properties

A Rohskopf and HR Seyf and K Gordiz and T Tadano and A Henry, NPJ COMPUTATIONAL MATERIALS, 3, 27 (2017).

DOI: 10.1038/s41524-017-0026-y

Molecular dynamics 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 accurate empirical interatomic potentials 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 empirical interatomic potentials from ab initio inputs for the study of phonon transport properties, thereby resulting in phonon optimized potentials. The method uses a genetic algorithm to directly fit the empirical parameters of the potential to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.

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