Computational Chemistry

Theory Project: Exact exchange-correlation functionals for molecular dissociation and electron detachment

The main goal of the project is to develop and implement a novel exact model exchange-correlation functionals for treating molecular dissociation and the long-rang behavior of electron detachment processes. The model will be constructed from the stretched, completely, dissociated hydrogen molecule and extended to atoms and similar diatomic molecules. It will check whether this approach can yield correct self-interaction error-free energies and whether its corresponding potential has the correct asymptotic behaviour for the electron detachment limit. The student will learn the basics of density functional theory, both time-independent and time-dependent, along with the necessary fortran programming skills in order to implement the obtained formulas into molecular electronic structures codes.

Supervisor: Jesus M. Ugalde (email)
Donostia International Physics Center, Donostia-San Sebastian