Abstract
The density functional theory (DFT)1 supplemented by the local density approximation (LDA) or generalized gradient approximation (GGA) in which the electron-correlation part is treated on the basis of the electron gas model is a highly reliable method for evaluation of the ground state properties of molecules and solids2. However, the DFT fails in some cases, e.g., for excitation spectra of solids or in the evaluation of the gap in insulators and semiconductors and also for solids (such as lanthanides and actinides or transition-metal oxides) whose electronic structure is better described in terms of atomic-like electronic states rather than in terms of the electron gas model on which the LDA and GGA are based.
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Drchal, V., Janiš, V., Kudrnovský, J. (2002). Electron Correlations in Disordered Alloys and at Metallic Surfaces. In: Gonis, A., Kioussis, N., Ciftan, M. (eds) Electron Correlations and Materials Properties 2. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-3760-8_20
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DOI: https://doi.org/10.1007/978-1-4757-3760-8_20
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