The aim of the Relativistic Reduced Density Matrix Functional Theory project (891647-ReReDMFT) was to propose a new methodology for studying (theoretically) compounds formed by heavy elements using quantum mechanics. The electronic structure of heavy elements is modified by relativistic effects as a consequence of the high speed (that approaches the speed of light) of the electrons; thus, relativistic quantum mechanics is the framework needed for studying these compounds. In principle, the exact method to account for relativistic and quantum effects is known. But, the computational cost of the exact method makes it impractical. Hence, numerical simulations to study the chemistry and physics of compounds formed by heavy elements require approximations. In this project, I proposed to extend the applicability of Reduced Density Matrix Functional Theory (RDMFT) to include relativistic effects (ReRDFMT). This new method should lead to an affordable computational cost and facilitate the study of compounds formed by heavy elements. The Chemistry of heavy elements plays a crucial role in several applications of modern societies, e.g.: a) medical treatments employ their radioactive properties, b) power plants involve nuclear fission, c) the development of new nanomaterials [e.g. molecular engines is based on Ln(II) and Ln(III) for the photoconversion], among others. Thence, with the new theory/method proposed in this project (i.e. ReRDMFT) we will be able, in the future, to improve several scientific disciplines and industrial applications, which will also have a deep impact in our societies. The main objective of this project was to propose the theoretical foundations of ReRDMFT and propose the approximations needed for numerical simulations. The second objective was to develop a computational program to be used in numerical simulations of compounds formed by heavy elements. Finally, I aimed to compute some systems of scientific and industrial interests to describe the quality of ReRDMFT and compare them with reference data. I would like to conclude this project by highlighting that thanks to the financial support of the Marie Skłodowska Curie Action, the major objective of this project is completed and a new theory/method has been proposed. Nevertheless, I would also like to comment that the remaining (secondary) objectives are not completed and it is work that is still in progress.
