Non-empirical density functional theory for computational chemistry and materials science

计算化学和材料科学的非经验密度泛函理论

• 批准号: 1112442
• 负责人: Kieron Burke
• 金额: $ 44.4万
• 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: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2015-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1112442&HistoricalAwards=false
• 关键词: Non; empirical; density; functional; theory

Kieron Burke of the University of California, Irvine is supported by an award from the Chemical Theory, Models and Computational Methods 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, and the exchange-correlation functional to improve its reliability and accuracy. Density functional theory has become an essential tool of electronic structure calculations in many fields of chemistry, but there now exist so many empirical functionals that users are often bewildered about which one to choose, and experts regard the theory as highly empirical. The primary objective of this project is to develop an entirely new methodology for developing approximate density functionals by extending the semiclassical approximations on which the original theories were 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 chemistry, materials science, nanoscience, and many other fields. The impact of the work will be further broadened by the development of tutorials and distribution of "DFT in a nutshell", a new and improved version of Burke's "ABCs of DFT" online notes.

加州大学欧文分校的Kieron Burke获得了化学理论、模型和计算方法项目的奖励，以开展密度泛函理论（DFT）改进的发展研究。改进的重点是开发新的泛函，包括动能泛函，这将消除计算轨道的需要，以及交换相关泛函，以提高其可靠性和准确性。密度泛函理论已成为许多化学领域电子结构计算的重要工具，但目前经验泛函太多，使用者常常不知该选择哪一个，专家们认为密度泛函理论具有高度的经验性。该项目的主要目标是通过扩展原始理论所基于的半经典近似，开发一种全新的方法来开发近似密度泛函。该方法使用了一个简单的原理，即随着电子数量的增加而逐渐精确的原理。预计伯克的工作将产生广泛的影响，并将在化学、材料科学、纳米科学和许多其他领域得到应用。这项工作的影响将通过教程的开发和“DFT概要”的分发进一步扩大，“DFT概要”是伯克“DFT abc”在线笔记的新改进版本。