Abstract:Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular density functional perturbation theory, provide a way to study the effect of displacements on both the total energy and the electronic structure based on a single ab-initio calculation. In downfolding approaches, the electronic system is reduced to a smaller number of bands, allowing for the incorporation of additional correlation and env… Show more
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