Electron-molecule Collisions From Time-dependent Density Functional Theory

来自瞬态密度泛函理论的电子分子碰撞

• 批准号: 0753750
• 负责人: Kieron Burke
• 金额: $ 4.16万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-07-01 至 2008-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0753750&HistoricalAwards=false
• 关键词: Electron; molecule; Collisions; Time; dependent

Kieron Burke is supported by the Theoretical and Computational Chemistry program to carry out studies of time-dependent density functional theory (TDDFT) that are aimed at extending and testing its useful range in quantum chemistry. First, a new TDDFT approach to low-energy electron molecule collisions is being developed into a standard tool for molecular calculations. This energy range is very difficult for traditional wavefunction methods, due to strong bound-free correlations. Second, time-dependent current DFT, a powerful but complex theory that includes nonlocal exchange-correlation effects, is being tested and developed with the ultimate aim of improving approximations of properties such as intermolecular charge transfer. This project also addresses the demand for pedagogical tools and training in the field of density functional theory in quantum chemistry, with the completion and publication of a textbook that will make DFT accessible at the advanced undergraduate level.

Kieron Burke得到理论和计算化学计划的支持，开展时间依赖密度泛函理论（TDDFT）的研究，旨在扩展和测试其在量子化学中的有用范围。首先，一种新的低能电子分子碰撞的TDDFT方法正在发展成为分子计算的标准工具。这个能量范围对于传统的波函数方法来说是非常困难的，因为有很强的束缚-自由关联。第二，依赖于时间的电流DFT，一个强大的，但复杂的理论，包括非局部交换相关效应，正在测试和开发的最终目的是改善近似的性质，如分子间电荷转移。该项目还解决了量子化学中密度泛函理论领域对教学工具和培训的需求，完成并出版了一本教科书，使高年级本科生能够使用DFT。