Title:
The Wonders of Electron Density: From Fractional Electrons to Noncovalent Interactions and Electrochemical Interfaces
Abstract:
Interactions between electrons determine the structure and properties of matter from molecules to materials. To describe interacting electrons, the simple three-dimensional electron density can be used as the basic variable within density functional theory, negating the need in many cases for the massively complex many-electron wave function. This lecture will review the concept of electron density and many of its remarkable features, including latest developments. Electron density determines the energetics of chemical and physical changes, such as in drug design, energy conversion and catalytic processes.Electron density, as a classical variable, leads to the concepts of fractional charges and fractional spins, which are key to understanding and advancing density functional theory for broad applications, particularly in optical spectroscopy and electrochemical interfaces. Electron density can be used to revealnon-covalent interactions such as hydrogen bonds, van der Waals attractions, steric repulsions, and frontier chemical interactions in complex systems.
Bio:
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical reactions in enzymes.
Host: Prof. Xuhui Huang