Simulation and Modeling Seminar Series

Professor Kenneth D. Jordan

Distinguished Professor of Computational Chemistry, Co-Director of Center for Simulation and Modeling, Director of Center for Molecular and Materials Simulations, President-Elect and Chair of Board of Telluride Science Research Center, Senior Editor of the Journal of Physical Chemistry

 

                             Friday, January 16, 2:30-3:30pm

                                       1175 Benedum Hall

 

First Principles Modeling of Molecules and Materials

The structures of physical and chemical properties of molecules and materials are determined by the interactions of the electrons with each other and with the nuclei.  This information is provided by solution of the time-independent Schrodinger Equation. Our ability to obtain reliable approziamate solutions to the Schrodinger Equation has grown rapidly over the past decade and it is now possible to do electronic structure calculations on systems containing thousands of atoms.  This talk will present an overview of the types of problems that can be addressed using electronic structure methods, the major advances that have been made over the past few years, adn the challenges that we are facing in extending these approaches to more complex systems.