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The density is not enough

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Density-functional theory (DFT) is a powerful and widely used tool for materials simulations. However, in its current approximations, it does not entirely fulfill the needs for qualitative or quantitative accuracy in the prediction of materials’ properties.

Driven by efforts in correcting qualitative failures of common DFT approximations, I’ll discuss our suggestion of enforcing a generalized Kooopmans’ condition to energy functionals, illustrating both the features of the resulting beyond-DFT framework, and its accuracy in predicting e.g. photoemission spectra. More broadly, I’ll argue how this formulation points towards more general functional theories able to reproduce simultaneously both total energies and spectral properties.

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

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