Development and Applications of Density Functional Methods for Large Systems

杜克大学的杨伟涛获得了美国国家科学基金会理论与计算化学项目的资助，用于研究大型系统的电子结构。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缩放算法和基于局域轨道的精度提高的密度泛函。这种改进的方法的一个应用是对胞苷脱氨酶的结构和反应性的研究。这些研究采用了杨教授的分而治之的方法，将一个大系统的电子结构分成许多小系统，然后分别确定每个系统的电子密度。这项技术为应用密度泛函理论来精确预测大型系统（如凝聚态物质和生物分子）的能量和性质提供了一种强有力的新方法。

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.