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发表于 2025-3-21 17:03:49
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发表于 2025-3-22 00:00:47
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
thalamus
发表于 2025-3-22 03:49:30
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
压碎
发表于 2025-3-22 07:03:54
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Engaged
发表于 2025-3-22 10:37:57
,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
人类学家
发表于 2025-3-22 13:19:54
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.
人类学家
发表于 2025-3-22 19:11:45
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发表于 2025-3-22 23:43:16
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相一致
发表于 2025-3-23 02:37:21
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
完成才会征服
发表于 2025-3-23 06:58:00
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