Sinc basis set for molecular orbitals calculation of cavity in 1D

Abstract

We develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle long-range couplings effectively. As a proof of principle, we provide a computational study of a molecule in an optical cavity, with our code directly calculating the emergence of the energy level splitting in the spectrum.