Same-spin dynamical correlation effects on the electron localization
Materials Science
2015-09-15 v1 Chemical Physics
Abstract
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.
Cite
@article{arxiv.1509.04089,
title = {Same-spin dynamical correlation effects on the electron localization},
author = {Stefano Pittalis and Alain Delgado and Carlo Andrea Rozzi},
journal= {arXiv preprint arXiv:1509.04089},
year = {2015}
}