痴呆
发表于 2025-3-26 22:00:05
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开始没有
发表于 2025-3-27 02:13:54
Quantum Chemistry,s 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
cogent
发表于 2025-3-27 09:11:39
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Crepitus
发表于 2025-3-27 12:16:52
Electron Correlation,origin 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
Expiration
发表于 2025-3-27 15:08:20
,Kohn–Sham Method,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
供过于求
发表于 2025-3-27 19:30:39
Exchange-Correlation Functionals,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
Self-Help-Group
发表于 2025-3-28 00:37:39
Corrections for Functionals,mplements the long-range exchange interaction to exchange functionals, is explained in terms of the formulation, applicabilities, and various long-range corrected functionals in Sect. 6.1. The self-interaction correction, which cancels out the Coulomb and exchange self-interactions, is then reviewed
设想
发表于 2025-3-28 04:53:04
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mydriatic
发表于 2025-3-28 08:32:19
Appendix: Fundamental Conditions,nals. 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
RAGE
发表于 2025-3-28 13:01:16
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