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The accuracy of classical physical property predictions using moleculardynamics simulations is determined by the quality of the interatomicpotentials. Here we introduce a training approach for empirical interatomicpotentials (EIPs) which is well suited for capturing phonons and phonon-relatedproperties. Our approach is based on direct comparisons of the second- andthird-order irreducible derivatives between an EIP and the Born-Oppenheimerpotential within density functional theory (DFT) calculations. Irreduciblederivatives fully exploit space group symmetry and allow for training withoutredundant information. We demonstrate the fidelity of our approach in thecontext of ThO$_2$ and UO$_2$, where we optimize parameters of an embedded-atommethod potential in addition to core-shell interactions. Our EIPs providethermophysical properties in good agreement with DFT and outperform widelyutilized EIPs for phonon dispersion and thermal conductivity predictions.Reasonable estimates of thermal expansion and formation energies of Frenkelpairs are also obtained.

Parameterizing empirical interatomic potentials for predicting  thermophysical properties via an irreducible derivative approach: the case of  ThO$_2$ and UO$_2$