2015/09/14 by Stefano Pittalis, Pittalis, Stefano, Alain Delgado +3
Physics and Astronomy · Engineering · Materials Science · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Machine Learning in Materials Science
paper · pdf · doi:10.48550/arxiv.1509.04089
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF takes into account the antisymmetry of Fermions but it neglects the multi-reference character of a truly interacting many-electron state. Electron-electron interactions induce, schematically, different kind of correlations: non-dynamical correlations mostly affect stretched molecules and strongly correlated systems; dynamical correlations dominate in weakly correlated systems. Here, within an affordable computational effort, we estimate the effects of same-spin dynamical correlations on the electron localization by means of a simple modification of the ELF.