The DIM/QM method for modeling plasmon-enhanced photochemical properties has recently been extended to several non-linear optical properties with damped cubic response theory. A recent paper by Zhongwei Hu and Lasse Jensen discusses the methods to simulate plasmon-enhanced two-photon absorption (PETPA) and applies this to para-nitroaniline. The coupling between the molecular excitations and the plasmon, treated with classical atomistic electrodynamics is very complex in this non-linear optical regime. The DIM/QM methods can provide insight in these complex couplings, in this case plasmon enhancement of a two-photon absorption dark state.
Learn how to calculate plasmon-enhanced non-linear optical properties yourself!
Based on this paper, we have made a tutorial to guide you through setting up these PETPA calculations.
Z. Hu and L. Jensen A Discrete Interaction Model/Quantum Mechanical Method for Simulating Plasmon-Enhanced Two-Photon Absorption, J. Chem. Theory Comput. 14, 5896-5903 (2018).Key conceptsADF nanoscience plasmon spectroscopy