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: 0616849
• 负责人: Weitao Yang
• 金额: $ 41万
• 依托单位: Duke University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-08-15 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0616849&HistoricalAwards=false
• 关键词: Development; Applications; Density; Functional; Methods

Weitao Yang of Duke University is supported by an award from the Theoretical and Computational Chemistry program for research on the development of density functional theory for large systems. In prior work supported by NSF the PI developed an important new functional known as the Mori-Cohen-Yang (MCY) functional and is now making certain corrections and enhancements to it. The first step involves the development of a way to model the adiabatic connection in the coupling constant dependence. Different models and various density functional approximations are being explored. The research also aims to develop functionals of the Kohn-Sham potential using many-electron theory to build these functionals. Further functional development is being explored for the van der Waals interaction and testing of new orbital functionals are being conducted for the calculation of excitation energies through TDDFT and other methods. This work is having a very broad impact on fields in which density functional theory is used for modeling, such as biology, materials science, physics and engineering.

杜克大学的杨伟涛因研究大型系统的密度泛函理论的发展而获得了理论和计算化学项目的奖励。 在 NSF 支持的先前工作中，PI 开发了一种重要的新泛函，称为 Mori-Cohen-Yang (MCY) 泛函，现在正在对其进行某些修正和增强。 第一步涉及开发一种方法来模拟耦合常数依赖性中的绝热连接。 正在探索不同的模型和各种密度函数近似。 该研究还旨在使用多电子理论来开发 Kohn-Sham 势的泛函来构建这些泛函。 正在探索范德华相互作用的进一步功能开发，并正在测试新的轨道泛函，以通过 TDDFT 和其他方法计算激发能。 这项工作对密度泛函理论用于建模的领域产生了非常广泛的影响，例如生物学、材料科学、物理学和工程学。