论文标题
密度功能理论
Density functional theory
论文作者
论文摘要
密度功能理论（DFT）是现代理论物理，化学和工程，尤其是与电子特性的理论物理，化学和工程的重要组成部分。通过数十年的开发，现在可以使用用于第一原理电子结构计算的各种程序包。它们复杂的接口使用户即使不知道理论也可以将DFT应用于实际系统。因此，回忆DFT如何启用准确的计算的基本原理变得越来越重要。本文试图以最小的DFT概述（其基本基础），与可观察到的电子和核动力学特性及其一些尖端应用的关系来提供此类知识。
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for first-principles electronic structure calculation are now available. Their sophisticated interfaces allow users to apply DFT to actual systems, even without knowing the theory. It is hence becoming more and more important to recall the fundamentals of how DFT enables accurate calculations. This article attempts to provide such knowledge with a minimal overview of DFT -- its basic foundation, relations to observable electronic and nuclear dynamical properties, and some of its cutting-edge applications.
