Study of atomical Density Functional Theory, based on Information Theory and Conceptual DFT.

This research project is set in the framework of Density Functional Theory (DFT). DFT is one of the most
important methods for modelling the electronic structure of atoms and molecules. In DFT the electronic
charge density plays the central role as carrier of all physical and chemical information. In this project three
lines of research, to study the density function themself and derived chemical properties, are presented.
The first continues the investigation of the electron density functions of atoms. We propose to quantify the role of correlation effects on the electron density function, both for the global atom as locally within the atom. Since it is well known that correlation effects are not directly "visible" in the density function, we will
employ techniques from information theory to analyse the role of correlation effects on the density functions.
Our second goal is concerned with the investigation of traditional chemical properties, which used to be
defined rather vaguely, but which got a sharp definition within the context of conceptual DFT (i.e.
electronegativity). Further developing our work on the calculation of chemical properties for atoms, we
propose to calculate and study the linear response. For the calculations we propose to employ a B-spline
expansion of the highest occupied orbital, which permits the calculation of the second order derivative of the
energy to the external potential via a second order perturbation term. Finally, we propose to extend our
study on the influence of spatial confinement on the chemical reactivity indices from conceptual DFT.
Continuing with the investigation of the Fukui function of confined atoms and molecules and a study of the
electron density function of anions.