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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >General Performance of Density Functional
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General Performance of Density Functional

机译：密度功能的一般性能

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摘要

The density functional theory (DFT) foundations date from the 1920s with the work of Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s, and particularly with the appearance of the B3LYP functional in the early 1990s, that the widespread application of DFT has become a reality. DFT is less computationally demanding than other computational methods with a similar accuracy, being able to include electron correlation in the calculations at a fraction of time of post-Hartree-Fock methodologies. In this review we provide a brief outline of the density functional theory and of the historic development of the field, focusing later on the several types of density functionals currently available, and finishing with a detailed analysis of the performance of DFT across a wide range of chemical properties and system types, reviewed from the most recent benchmarking studies, which encompass several well-established density functionals together with the most recent efforts in the field. Globally, an overall picture of the level of performance of the plethora of currently available density functionals for each chemical property is drawn, with particular attention being dedicated to the relative performance of the popular B3LYP density functional.
机译：密度泛函理论（DFT）的基础可以追溯到1920年代的Thomas和Fermi的著作，但是它是在1960年代Hohenberg，Kohn和Sham的著作之后，尤其是在1990年代初B3LYP的出现。因此，DFT的广泛应用已成为现实。 DFT与其他具有类似精度的计算方法相比，对计算的要求更低，能够在进行Hartree-Fock后方法的一小部分时间内将电子相关性包括在计算中。在这篇综述中，我们简要介绍了密度泛函理论和该领域的历史发展，随后重点介绍了当前可用的几种密度泛函类型，并以对DFT的广泛性能进行了详细分析作为最后的总结。化学特性和系统类型，从最新的基准研究中进行了回顾，其中包括几个公认的密度泛函以及该领域的最新成果。在全球范围内，针对每种化学性质，绘制了过多的当前可用的密度泛函的性能水平的整体图，特别关注了流行的B3LYP密度泛函的相对性能。

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