Development and Applications of Density Functional Methods for Large Systems

Duke University, Durham NC

Investigators

Abstract

Weitao Yang of Duke University is supported by the Theoretical and Computational Chemistry Program to develop and apply density functional methods for accurate and cost-effective calculations of the electronic structure of large molecules. Specifically, the next generation of functionals will be developed in terms of Kohn-Sham orbitals via efficient computational techniques and systematic construction. The optimized effective potential will be improved with respect to accelerated convergence, linear scaling, and extension to periodic systems. Accurate energy functionals and exchange-correlation potentials for given densities will be used to guide the construction of new orbital functionals. Applications include polymer polarizabilities. Potential applications of these improved computational chemistry techniques are far-reaching, and include a wide range of theoretical and modeling efforts in chemistry, biology, and materials systems.