Self-learning analytical interatomic potential describing laser-excited silicon

Abstract

We develop an electronic-temperature dependent interatomic potential $\Phi (T_{\text{e}})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy matching for each time step. $\Phi (T_{\text{e}})$ has a simple and flexible analytical form, can describe all relevant interactions and is applicable for any kind of boundary conditions (bulk, thin films, clusters). Its overall shape is automatically adjusted by a self-learning procedure, which finally finds the global minimum in the parameter space. We show that $\Phi (T_{\text{e}})$ can reproduce all thermal and nonthermal features provided by ab initio simulations. We apply the potential to simulate laser-excited Si nanoparticles and find critical damping of their breathing modes due to nonthermal melting.

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• Correction of Density-Functional-Theory based polynomial interatomic potentials to reproduce experimental melting properties