Density Functional Theory for Strongly-Interacting Electrons

F. Malet Giralt, A.P. Mirtschink, K.J.H. Giesbertz, P. Gori Giorgi

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Abstract

Although Kohn-Sham (KS) density functional theory (DFT) is an exact theory, able in principle to describe any interacting N-electron system in terms of the non-interacting Kohn-Sham model, in practice only approximate expressions for the exchange-correlation term are available. For decades, a large number of such approximations have been developed, proving enormously successful and accurate for applications in many different fields. However, there still remain important sit- uations, of both fundamental and practical interest, for which all the commonly employed exchange-correlation functionals fail to provide an accurate description. The paradigm of such scenarios are those systems in which the electronic correla- tion plays the most important role. In this chapter, we show how the knowledge on the strong-interaction limit of DFT, recently formulated within the so-called strictly-correlated-electrons (SCE) formalism, can be imported into the Kohn-Sham approach and used to build approximations for the exchange-correlation energy that are able to reproduce key features of the strongly-correlated regime. We report results of the first applications of this "KS SCE'' DFT approach on quasi-one-dimensional systems, showing its very good accuracy in the limits of both vanishing and infinite correlation. In the last part of the chapter, we propose a generalization of the approach for its application to more general systems.
Original languageEnglish
Title of host publicationMany-Electron Approaches in Physics, Chemistry and Mathematics
EditorsVolker Bach, Luigi Delle Site
Place of PublicationSwitzerland
PublisherSpringer
Pages153-168
Edition1
ISBN (Electronic)978-3-319-06379-9
ISBN (Print)978-3-319-06378-2
DOIs
Publication statusPublished - 2014

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Malet Giralt, F., Mirtschink, A. P., Giesbertz, K. J. H., & Gori Giorgi, P. (2014). Density Functional Theory for Strongly-Interacting Electrons. In V. Bach, & L. Delle Site (Eds.), Many-Electron Approaches in Physics, Chemistry and Mathematics (1 ed., pp. 153-168). Switzerland: Springer. https://doi.org/10.1007/978-3-319-06379-9_8