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A New-Generation Density FunctionalConcluding Remarks

A New-Generation Density Functional: Concluding Remarks [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.] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

A New-Generation Density FunctionalConcluding Remarks

Part of the SpringerBriefs in Molecular Science Book Series
Zhang, Igor Ying; Xu, Xin
Springer Journals — Nov 20, 2013
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7 pages

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Publisher
Springer Berlin Heidelberg
Copyright
© The Author(s) 2014
ISBN
978-3-642-40420-7
Pages
103 –110
DOI
10.1007/978-3-642-40421-4_5
Publisher site
See Chapter on Publisher Site

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.]

Published: Nov 20, 2013

Keywords: Density functional theory; Exchange-correlation; XYG3; Doubly hybrid density functionals

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