Density Functional Theory
Density functional theory has had a major impact on electronic-structure calculations. The emphasis has been on ground-state properties of solids in particular. It has given these calculations a sounder theoretical basis than they had previously, when they depended to a considerable extent on model potentials. The theory has also been widely applied to molecules, thereby competing with standard quantum chemical methods, and to the computation of excitation energies (e.g., energy bands) where its basis is less founded than for ground-state calculations. In parallel with the development of density functional theory, new and powerful linearized methods for solving single-particle Schrödinger equations have become available. The combination of the two has led to an outburst of theoretical work in condensed matter physics.
KeywordsDensity Functional Theory Correlation Energy Extra Electron Correlation Hole Nonlocal Exchange
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