Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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DOI：
10.1063/1.4754130
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发表时间：
2012-09-28
影响因子：
4.4
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Klimes, Jiri;Michaelides, Angelos
电子色散力在决定生物分子、分子晶体和许多其他系统的结构和性质方面起着至关重要的作用。然而，色散的准确描述是非常具有挑战性的，最广泛使用的电子结构技术，密度泛函理论（DFT），未能用标准近似来描述它们。因此，DFT的应用系统的色散是很重要的，传统上是有疑问的准确性。然而，在过去的十年里，DFT社区对解决这个问题的热情高涨，并在这样做的基础上扩展了DFT方法的适用性。在这里，我们讨论，分类，并评估一些有前途的计划出现在最近几年。最后，对尚待解决的问题和未来研究的方向作了简要的展望。(C)2012年美国物理学会。[http：//dx.doi.org/10.1063/1.4754130]
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations. Therefore, applications of DFT to systems where dispersion is important have traditionally been of questionable accuracy. However, the last decade has seen a surge of enthusiasm in the DFT community to tackle this problem and in so-doing to extend the applicability of DFT-based methods. Here we discuss, classify, and evaluate some of the promising schemes to emerge in recent years. A brief perspective on the outstanding issues that remain to be resolved and some directions for future research are also provided. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4754130]