Quantum Monte Carlo Evaluation of Optical Hyper Polarizabilities of 2D Materials for Photonics (AQUA-PHOT)

The properties of matter can be evaluated from its electronic structure. Therefore, finding the electronic structure reliably is essential, and in particular, in tailoring the nonlinear optical response of dielectric and metallic nanophotonic structures. In this project we focus on developing methods for electronic structure calculations with a Quantum Monte Carlo (QMC) technique, and with Path Integral Monte Carlo (PIMC) approach, in particular. We harness PIMC to simulate photonic materials, with the ultimate goal of finding their underlying “structure–function” relations, i.e., the origin and control of their linear and nonlinear materials properties. We will study systems of electrons in nanostructures with increasing size and periodic systems like metals, two dimensional compounds and complex photonics materials. With this novel, beyond the current state-of-the-art, approach we aim at finding new materials for photonics technology.