Interatomic Potential For Carbon Based Quantum‐Technology Applications

Abstract

To optimize parameters for laser processing of quantum‐technology relevant materials, such as diamond, precise atomistic simulations of the light‐matter interaction on large scales (on the order of atoms) are essential. Classical empirical interatomic potentials are commonly employed for simulating such a large number of atoms, however they fail to accurately capture all relevant effects of light‐matter interaction. Conversely, ab initio methods like Density Functional Theory (DFT) can effectively incorporate quantum properties arising from photon excitations, but their applicability is limited to small systems containing at most approximately atoms. Consequently, bridging the gap between achieving DFT precision and handling millions of atoms necessitates the development of innovative classes of interatomic potentials. In this paper, the construction of a highly accurate interatomic potential for diamond is presented, derived from an extensive dataset of DFT calculations. The parameters of the interatomic potential depend on the electronic temperature (). The findings demonstrate that this newly developed interatomic potential can aptly describe the laser processing of diamond for nanophotonic applications, achieving accuracy comparable to ab initio methods for large systems.