Beyond the Jellium and the LCAO: An Outline
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A systematic theoretical and computational approach to obtaining properties of solids starts with four approximation (Born-Oppenheimer, oneelectron, harmonic, and periodicity). The most justified and effective approach to the one–electron approximation is based on the so–called density functional theory. However, there are phenomena, outlined in this chapter and examined later on, the very existence of which is related to the violation of one or more of these four approximations (broken periodicity, e.g., at interfaces, anharmonic interactions leading e.g., to melting, special el–el correlation producing, e.g., magnetic phases and superconductivity, and electron-phonon interactions giving rise, e.g., to attractive indirect el–el forces). Perturbation theory and other more advanced formalisms have been developed to face these challenges.
KeywordsDensity Functional Theory Screw Dislocation Local Density Approximation Edge Dislocation Cooper Pair
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