Non-empirical development of density functional theory in chemistry

加州大学欧文分校的基隆·伯克获得了理论和计算化学项目的支持，以开展密度泛函理论(DFT)改进方面的研究。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。密度泛函理论已经成为许多化学领域中电子结构计算的重要工具，但其中存在着太多的经验泛函，以至于使用者常常困惑于如何开始使用这种方法来进行特定的应用。这个项目的主要目标是开发一种全新的方法，利用它所基于的半经典理论来开发适当的密度泛函。该方法使用了一个简单的原理，即随着电子数变大而渐近准确的原理。伯克的工作预计将产生广泛的影响，并在许多科学领域得到应用。这项工作的影响将通过开发教程和分发Burke的“DFT基础知识”在线笔记而进一步扩大。

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.