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

基本信息

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

项目摘要

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.

加利福尼亚大学尔湾分校的基隆·伯克（Kieron Burke）得到了化学理论，模型和计算方法计划的奖励，以进行有关发展密度功能理论（DFT）的发展的研究。改进的重点是开发新功能，包括动能功能，该功能将消除计算轨道的需求，而交换相关功能以提高其可靠性和准确性。密度功能理论已成为许多化学领域的电子结构计算的重要工具，但是现在存在许多经验功能，以至于用户通常会对选择哪种方法感到困惑，而专家则认为该理论是高度的经验性。该项目的主要目的是通过扩展原始理论所基于的半经典近似值来开发一种全新的方法来开发近似密度函数。该方法使用一个简单的原理，即当电子数变得较大时，渐近精确性的原理。伯克工作的影响预计将是广泛的，并在化学，材料科学，纳米科学和许多其他领域中应用。通过开发教程和“简而言之DFT”的分布，这项工作的影响将进一步扩大，这是Burke的“ ABC of DFT”在线注释的新版本。