Development and Applications of Density Functional Methods for Large Systems

杜克大学的杨伟涛得到了美国国家科学基金会理论和计算化学项目的资助，用于研究大规模系统的电子结构。他将继续发展密度泛函理论的方法论方面，包括基于并行实现的线性标度算法和基于局域轨道的改进精度的密度泛函。这种改进的方法的一个应用是研究胞苷脱氨酶的结构和反应活性。这些研究采用了杨教授的分而治之的方法，即将一个大系统的电子结构划分为许多较小的系统，然后分别确定每个系统的电子密度。这一技术为将密度泛函理论应用于精确预测凝聚态和生物分子等大系统的能量和性质提供了强有力的新途径。

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.