Development and Applications of Density Functional Methods for Large Systems

Duke University, Durham NC

Investigators

Abstract

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Weito Yang of Duke University is supported by an award from the Theoretical and Computational Chemistry program to develop next generation density functionals for accurate and efficient determination of electronic structure in large physical, chemical and biological systems. The strategy of the PI and his research group is to look deeply into the errors embedded in currently-used functionals to determine the pathologies at the most basic level. They are exploring functional forms needed to approximate exact conditions with fractional charges and spins along three directions: 1) functionals with minimal delocalization error, (2) functionals with minimal static correlation error and (3) functionals with minimal combined errors. The broader impacts of this research are the applications of these new, more accurate functionals to computational modeling in a wide range of disciplines including biology, chemistry, physics, engineering, nanoscience and nanotechnology.