Many-body Organic Simulated Transport

Objective

This project will develop new methods for the theoretical study of transport and STM experiments on organic molecules on metal surfaces. We will bring together many-body methods of quantum chemistry (such as Complete Active Space or the Density Matrix Renormalization Group) with transport calculations and STM simulation. Our target systems are organic and metal organic compounds that result from On-Surface Synthesis, such as metalated porphyrins and novel organic spin chains that extend previous works by the candidate. In particular, we will study STM with magnetically-functionalized tips, that has been shown to be an excellent tool for the characterization of magnetism and radicality in such systems. To account for substrate effects in all of these studies, we will extend the method of the Self-energy Interpolation (previously employed for the Anderson Impurity Model). The results of this project will be of importance for the development of organic electronics and the future implementation of molecular qubits for quantum information technologies.