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Intra-system derivative discontinuities in static DFT and correlated photon-electron wavefunctions in cavity QED

AutorAppel, H.; Flick, Johannes; Dimitrov, Tanja; Rubio, Angel
Fecha de publicación2013
CitaciónCECAM Workshop (2013)
ResumenStandard local and semi-local functionals in DFT are known for their shortcomings in describing correct charge transfer and level alignment. In the first part of our presentation we show how to construct the exact Hohenberg-Kohn energy functional and density-to-wavefunction mapping for a lattice system. The exact functional exhibits intra-system derivative discontinuities in the low-density limit. These intra-system derivative discontinuities are shown to be generic for all observables and besides the ground-state energy also excited-state energies, the partition function, and S^2 are shown as examples. Experimental progress in recent years has enabled the fabrication of Fabry-Perot resonators with high optical quality factors (high-Q). Such cavities allow to study the interaction of matter with quantized light at the single-photon level. In the second part of the presentation we investigate the real-time evolution of correlated photon-electron wavefunctions during spontaneous emission in high-Q cavities. Implications for a multi-component density functional theory based on the time-dependent electron density and the photon energy density are drawn.
DescripciónTrabajo presentado al CECAM Workshop on "Density Functional Theory: learning from the past, looking to the future" celebrado en Berlín (Alemania) del 2 al 5 de Julio de 2013.
Versión del editorhttp://www.cecam.org/workshop-882.html
URIhttp://hdl.handle.net/10261/103318
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