Non-empirical development of density functional theory in chemistry

化学中密度泛函理论的非经验发展

• 批准号: 0809859
• 负责人: Kieron Burke
• 金额: $ 42.5万
• 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: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0809859&HistoricalAwards=false
• 关键词: Non; empirical; development; density; functional

Kieron Burke of the University of California-Irvine is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of improvements to density functional theory (DFT). The improvements focus on the development of new functionals including a kinetic energy functional, which would eliminate the need to compute orbitals. Density functional theory has become an essential tool of electronic structure calculations in many fields of chemistry, but there exist so many empirical functionals that users are often bewildered about how to start using the method for their particular application. The primary objective of this project is to develop an entirely new methodology for developing appropriate density functionals using the semiclassical theories on which it is based. The approach uses a simple principle, that of asymptotic exactness as the number of electrons becomes large. The impact of Burke's work is expected to be broad and to have application in many fields of science. The impact of the work will be further broadened by the development of tutorials and distribution of Burke's "ABCs of DFT" online notes.

加州大学欧文分校的Kieron Burke获得了理论和计算化学计划的奖项，以开展对密度泛函理论（DFT）改进发展的研究。改进的重点是发展新的泛函，包括动能泛函，这将消除计算轨道的需要。密度泛函理论已经成为化学中许多领域电子结构计算的重要工具，但是存在如此多的经验泛函，以至于用户经常对如何开始将该方法用于特定应用感到困惑。该项目的主要目标是开发一种全新的方法，用于使用其所基于的半经典理论开发适当的密度泛函。 该方法使用一个简单的原则，即随着电子数量的增加，渐近精确性。伯克的工作的影响预计将是广泛的，并在许多科学领域的应用。 通过教程的开发和Burke的“DFT的ABC”在线笔记的分发，这项工作的影响将进一步扩大。