Computational Physics (Lecture 25). PHY4370. Hybrid functionals. The form of the coupling constant integration for the exchange-correlation energy is the basis for constructing a class of functionals called hybrid.
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Schematic illustration of a pseudo-potential. the local (l-independent) part plus the non-local (l-dependent) part (l is the orbit quantum number
Schematic illustration of an all electron calculated wave function (solid line), a norm conserving pseudo-potential calculated one (dotted) and an ultra-soft pseudo-potential calculated one(dashed)
and ui(0) = ui(1) = 0.
which is then forced to be zero during the determination of ai. Here wi(x) is a