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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Dramaturgy of the Real on the World Stageent exact expressions and constraints for the exchange and correlation density functionals, and we discuss the main families of approximations for the exchange-correlation energy: semilocal approximations, single-determinant hybrid approximations, multideterminant hybrid approximations, dispersion-c

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Joanna Ostrowska,Teatr Ósmego Dniatwo, 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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https://doi.org/10.1007/978-3-476-03003-0quantum 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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Robert J. Glynn,Nan M. Laird,Donald B. Rubinted electrons (SCE) functional from exact Hohenberg–Kohn DFT, basic aspects of SCE physics such as the nonlocal dependence of the SCE potential on the density, equivalent formulations and the mathematical interpretation as optimal transport with Coulomb cost, rigorous results (including exactly solu

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Michèle Stears,Edith Roslyn Dempsternt 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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https://doi.org/10.1007/978-3-8349-9056-3ith 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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