Abstract
This chapter classifies exchange-correlation functionals, which are the predominant type used in quantum chemistry calculations, and shows their development 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, and problems of the functionals in Sect. 5.2. The LDA and GGA correlation functionals are also reviewed, specifically for the density gradient approximation-type and Colle–Salvetti-type functionals, in Sect. 5.3. As modifications of the GGA functionals, meta-GGA functionals, containing the kinetic energy density, hybrid GGA functionals, based on the concept of the adiabatic connection, and semiempirical functionals, using many semiempirical parameters to produce accurate potentials, are surveyed to clarify their features and problems in Sects. 5.4– 5.6.
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Tsuneda, T. (2014). Exchange-Correlation Functionals. In: Density Functional Theory in Quantum Chemistry. Springer, Tokyo. https://doi.org/10.1007/978-4-431-54825-6_5
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DOI: https://doi.org/10.1007/978-4-431-54825-6_5
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