Orbital-free density functional theory for materials research
Orbital-free density functional theory for materials research
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DOI：
10.1557/jmr.2017.462
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发表时间：
2018-04
影响因子：
2.7
通讯作者：
W. Witt;Beatriz G. del Rio;Johannes M. Dieterich;E. Carter
中科院分区：
文献类型：
--
作者：
W. Witt;Beatriz G. del Rio;Johannes M. Dieterich;E. Carter
轨道自由密度泛函理论(OFDFT)既植根于量子物理，又适用于数千个原子的直接模拟。这篇文章描述了OFDFT在大约过去20年里在材料研究中的应用，强调了用其他技术进行的不切实际(或不可能)的计算研究。特别是，我们回顾了越来越多的用平面波赝势(或相关)技术进行的固体和液体的模拟。我们还提供了OFDFT基本原理的最新描述，强调了使大部分应用工作得以实现的方面--例如用于计算非相互作用电子动能的非局域密度泛函。文章最后讨论了OFDFT的前沿，其中包含对OFDFT研究前沿的其他主题的简要描述。
Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms. This article describes the application of OFDFT for materials research over roughly the past two decades, highlighting computational studies that would have been impractical (or impossible) to perform with other techniques. In particular, we review the growing body of simulations of solids and liquids that have been conducted with planewave-pseudopotential (or related) techniques. We also provide an updated account of the fundamentals of OFDFT, emphasizing aspects—such as nonlocal density functionals for computing the kinetic energy of noninteracting electrons—that enabled much of the application work. The article concludes with a discussion of the OFDFT frontier, which contains brief descriptions of other topics at the forefront of OFDFT research.