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A New-Generation Density Functional pp 103–110Cite as

Concluding Remarks

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Abstract

In the application of Kohn-Sham density functional theory (KS-DFT), the exchange-correlation energy must be approximated. A ladder of such approximations has been proposed, none of which is equally good for every problem. There is still a long way to go. In this chapter, we first give a brief summary of what we have learned in pursuing an improved functional Sect. 5.1, giving a list of the doubly hybrid density functionals (DHDFs) developed till date in the literature. We then outline, in Sect. 5.2, the limitations and the anticipated future development for the XYG3 type of DHDFs. Finally, a perspective is presented, which highlights some fundamental issues in the ground state KS-DFT.

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Authors and Affiliations

  1. Department of Chemistry, Fudan University, Shanghai, People’s Republic of China

    Igor Ying Zhang & Xin Xu

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  1. Igor Ying Zhang
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  2. Xin Xu
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Correspondence to Igor Ying Zhang .

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Zhang, I.Y., Xu, X. (2014). Concluding Remarks. In: A New-Generation Density Functional. SpringerBriefs in Molecular Science. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-40421-4_5

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