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: 0355405
• 负责人: Kieron Burke
• 金额: $ 34.5万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2007-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0355405&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得到了理论和计算化学计划的支持，以进行时间依赖性密度功能理论（TDDFT）的研究，旨在扩展和测试其在量子化学方面的有用范围。首先，一种用于低能电子分子碰撞的新的TDDFT方法正在发展为用于分子计算的标准工具。由于无界相关性，对于传统波函数方法，这种能量范围非常困难。其次，正在测试和开发时间依赖时间的电流DFT，这是一种功能强大但复杂的理论，包括非局部交换相关效应，其最终目的是改善诸如分子间电荷转移之类的属性近似值。该项目还解决了量子化学中密度功能理论领域中对教学工具和培训的需求，并完成了一本教科书的完成和出版，该教科书将使DFT在高级的本科级别上可以访问。