Final Report Summary - MULTISCALECHEMBIO (Electronic Structure of Chemical, Biochemical, and Biophysical Systems: Multiscale Approach with Electron Correlation)
The aim of the project is to overcome current limitations in the theoretical study of properties of molecules in which electron correlation plays an important role. Traditional computational methods in Quantum Chemistry have serious limitations to treat with high accuracy the electronic structure of large and correlated systems such as radicals, long conjugate organic molecules, pigments and near-half-filled transition metal complexes, which are, in turn, of paramount relevance in basic and applied research in Chemistry, Physics and Biology. We have used a powerful multi-scale methodology with strong electron correlation to tackle the geometries, the electronic properties and the dynamics of (bio)molecular systems with unprecedented accuracy. Our results demonstrated that Quantum Monte Carlo, an accurate and emerging technique capable to exploit the power of present and next-generation High Performance Computing facilities, has now to be considered a mature tool, able to provide accurate answers for the structural and electronic properties of large molecular systems. Several challenging open problems have been approached in the physical and biological chemistry of radicals, di-radicals, photoreceptors, transition metal catalysts and enzymes, with a special interest in the study of the molecular mechanisms governing natural and artificial photosynthesis.