Development and Applications of Density Functional Methods for Large Systems

大型系统密度泛函方法的发展与应用

• 批准号: 9730962
• 负责人: Weitao Yang
• 金额: $ 26.02万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-03-15 至 2002-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9730962&HistoricalAwards=false
• 关键词: Development; Applications; Density; Functional; Methods

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.

杜克大学的杨伟涛（Weitao Yang）得到了 美国国家科学基金会的理论和计算化学项目，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缩放算法， 基于局域轨道的改进精度密度泛函。 一 这种改进方法的应用是对 胞苷脱氨酶结构和反应性。 这些研究采用了杨教授的分而治之的方法， 把一个大系统的电子结构分成许多小的 然后确定每个系统的电子密度 分开这项技术提供了一种强大的新方法， 密度泛函理论的准确预测的能量和 大系统的性质，如凝聚态物质和生物 分子。