过分
发表于 2025-3-23 13:05:48
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委托
发表于 2025-3-23 15:03:05
https://doi.org/10.1007/978-4-431-54825-6Density Functional Theory; Exchange-correlation Functionals; Long-range Correction; Orbital Energy; Quan
Flustered
发表于 2025-3-23 20:31:22
Peter Wollmann,Frank Kühn,Michael Kempfs a whole. In Sect. 1.1, the history of quantum chemistry after the appearance of the Schrödinger equation is briefly reviewed. After surveying the history of theoretical chemistry before the advent of quantum chemistry in Sect. 1.2, the analytical mechanics forming the foundation of the Schrödinger
键琴
发表于 2025-3-23 22:17:51
https://doi.org/10.1007/978-3-658-15085-3s for efficiently solving this method. First, the Hartree method for solving the three-body problem, in order to calculate multi-electron systems, is explained in Sect. 2.1, and the molecular orbital theory, which uses the LCAO–MO approximation, is presented in Sect. 2.2. After introducing the Slate
外表读作
发表于 2025-3-24 05:23:49
https://doi.org/10.1007/978-3-658-15085-3origin of electron correlation is clarified, with the introduction of the second-order density matrix, in Sect. 3.1. The dynamical and nondynamical correlations, which should be included in a balanced manner, are then reviewed, with an explanation of the cause for these correlations, in Sect. 3.2. A
LEERY
发表于 2025-3-24 09:09:13
Drifting in Four Epistemic Traditions,ethod. The Thomas–Fermi method, which is the first form of DFT, is first explained, focusing on the local density approximation of kinetic and exchange energy density functionals, in Sect.4.1. Then, the Hohenberg–Kohn theorem, which is the basic theory of DFT, is reviewed, with a mention of the cons
GRE
发表于 2025-3-24 11:21:43
Drifting in Four Epistemic Traditions,opment concept, features, and problems. The exchange-correlation functionals are classified into various types and the criteria for the development of functionals are shown in Sect. 5.1. Then, the basic shapes of LDA and GGA exchange functionals are explained with specific formulations, features, an
STING
发表于 2025-3-24 15:07:00
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拥挤前
发表于 2025-3-24 21:54:31
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depreciate
发表于 2025-3-25 02:29:14
Studying the Weather from the Insidenals. The constant sign, slowly varying density, rapidly varying density, coordinate-scaling, self-interaction-free, and Lieb–Oxford bound conditions are reviewed in terms of their formulation, background, and applicability. Finally, these conditions are used to compare conventional GGA exchange and