Abstract
The Schrödinger equation for a system of many interacting electrons subject to an external field (typically the electrostatic field of the atomic nuclei) contains in principle all the physics and chemistry of atoms, molecules and solids. Essentially exact solutions of this complicated problem, either based on the Configuration Interaction approach or on the more recent development of Quantum Monte Carlo simulations, are today available (in numeric form) only for light atoms and molecules. An alternative view, very popular in the community of solid-state physicists, is the Density Functional Theory. This theory is well founded and successfully predicts from first principles many properties of real materials. A key ingredient for such a success was the development of new band-structure techniques, especially the introduction of ab-initio pseudopotentials, which optimally replace core electrons in molecular or solid-state calculations. Methods and representative applications will be discussed.
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Bachelet, G.B. (1989). Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory. In: Tosi, C. (eds) Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry . Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2599-1_11
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DOI: https://doi.org/10.1007/978-94-009-2599-1_11
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