Titlebook: Density Functional Theory in Quantum Chemistry; Takao Tsuneda Book 2014 Springer Japan 2014 Density Functional Theory.Exchange-correlation

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https://doi.org/10.1007/978-4-431-54825-6Density Functional Theory; Exchange-correlation Functionals; Long-range Correction; Orbital Energy; Quan

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Peter Wollmann,Frank Kühn,Michael Kempfs a whole. In Sect. 1.1, the history of quantum chemistry after the appearance of the Schr?dinger 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 Schr?dinger

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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

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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

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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

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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

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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