Development and Applications of Density Functional Methods for Large Systems

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Weitao Yang of Duke University is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for studies of the electronic structure of large-scale systems. He will continue development of methodological aspects of density-functional theory, including linear scaling algorithms based on parallel implementations and improved-accuracy density functionals based on localized orbitals. One application of this improved methodology is an investigation into the structure and reactivity of cytidine deaminase. These studies employ Professor Yang's divide-and-conquer approach, which divides the electronic structure of a large system into many smaller systems and then determines the electron density of each system separately. This technique provides a powerful new way to apply density-functional theory to the accurate prediction of energies and properties of large systems, such as condensed matter and biological molecules.