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

癡呆

開始沒有

Quantum Chemistry,s 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

cogent

Crepitus

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

,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

供過于求

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

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

設想

mydriatic

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