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Status and Challenges of Density Functional Theory
Trends in Chemistry ( IF 14.0 ) Pub Date : 2020-03-13 , DOI: 10.1016/j.trechm.2020.02.005
Pragya Verma , Donald G. Truhlar

We discuss some of the challenges facing density functional theory (DFT) and recent progress in DFT for both ground and excited electronic states. We discuss key aspects of the results we have been able to obtain with the strategy of designing density functionals to have various ingredients and functional forms that are then optimized to accurately predict various types of properties and systems with as much universality as possible. Finally, we make specific recommendations of approximate density functionals that are well suited for particular kinds of applications.



中文翻译:

密度泛函理论的现状与挑战

我们讨论了密度泛函理论(DFT)面临的一些挑战以及基态和激发态电子态在DFT中的最新进展。我们讨论了通过设计密度泛函以具有各种成分和功能形式的策略而能够获得的结果的关键方面,然后对其进行优化,以尽可能准确地预测各种类型的特性和系统。最后,我们针对适合特定类型应用的近似密度泛函提出具体建议。

更新日期:2020-03-13
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