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Non-local density functional theory

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The success of density functional theory is illustrated by the exponential growth in publications describing its application to a wide range of areas in material science. Despite this success it has some well-known failings in describing some properties of materials, most notably the electronic band gap and excitation energies. To compensate for this, empirical “hybrid functionals” have become common place where the underestimated DFT band gap can be opened by introducing some Hartree-Fock mixing. However the “ab initio-ness” of the method is lost since fitting parameters are required; this is unsatisfactory. In this talk I will discuss some of my investigations into non-local density functional theory and my various attempts at reintroducing the “ab initio” back into the method.

This talk is part of the Theory of Condensed Matter series.

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