The Search For Charge Density Based Structure-Property Relationships
The great utility of density functional theory is rooted in its fundamental precept that a molecule or material’s properties are determined by its charge density. This precept may be restated in a form familiar to materials scientists as demanding the existence of relationships between the structure of a substance’s charge density and its properties. Structure-property relationships are the basis for design, which makes it surprising that so little effort has been directed to the discovery of charge density based structure-property relationship. The discovery of these relationships begins with a coherent approach through which to quantify charge density structure. We of the Molecular Theory Group have extended Bader’s Quantum Theory of Atoms in Molecules to a form that allows for a high fidelity description of the charge density that has revealed previously unrecognized structural features within the charge density. We have, in turn, shown these structural features correlate well with numerous molecular and condensed phase properties. I will review this research and discuss our progress toward developing a robust set of software tools specifically intended to facilitate the search for new charge density structure property relationships.
Prof. Mark Eberhart
106 B Coolbaugh Hall
Department of Chemistry and Geochemistry
Colorado School of Mines
1012 14th Street
Golden, CO 80401
| Phone | +1 303 273 3726 |
| Fax | +1 303 273 3629 |
| Prof. M. Eberhart | |
| Http | Prof. M. Eberhart |
| Molecular Theory Group |