Titlebook: Density Functional Theory; Modeling, Mathematic Eric Cancès,Gero Friesecke Book 2023 The Editor(s) (if applicable) and The Author(s), under

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On Connecting Density Functional Approximations to Theory,two, and this can make us doubt about a linkage. This attitude can be further enforced by the vagueness of the argumentation for using spin densities. Questioning the foundations of density functional models leads to a search for alternative explanations. Seeing them as using models for pair densiti

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Universal Functionals in Density Functional Theory,quantum states having a given density. We discuss two possible convex generalizations of this functional, corresponding to using mixed canonical and grand-canonical states, respectively. We present some recent works about the local density approximation, in which the functionals get replaced by pure

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,Moreau–Yosida Regularization in DFT,us proper convex functions over separable Hilbert spaces, and when applied to the universal functional of exact DFT (appropriately restricted to a bounded domain), gives a reformulation of the ubiquitous .-representability problem and a rigorous and illuminating derivation of Kohn–Sham theory..The c

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Thermodynamic Limits of Electronic Systems,nt these limits in three models of increasing chemical complexity and mathematical difficulty: (1) Thomas–Fermi-like models; (2) Hartree–Fock-like models; and (3) Kohn–Sham density functional theory models.

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Flexibilities of Wavelets as a Computational Basis Set for Large-Scale Electronic Structure Calculaith pseudopotentials. This project led to the creation of the . code, which employs a computational approach with optimal features for flexibility, performance and precision of the results. In particular, the employed formalism has enabled the implementation of an algorithm able to tackle DFT calcul

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