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DS: Fachverband Dünne Schichten

DS 38: Focus Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale VI (jointly with O)

DS 38.6: Vortrag

Donnerstag, 3. April 2014, 12:00–12:15, TRE Ma

Optical Spectra from Molecules to Solids: Insight from Many-Body Perturbation Theory — •Caterina Cocchi and Claudia Draxl — Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, Berlin, Germany

The spurious long-range behavior of time-dependent (TD) density functional theory (DFT) is a well known source of error in describing bound excitons in solids. Remarkably, TD-DFT is often able to capture the optical features of isolated systems, even with the most simple exchange-correlation kernels, like the TD local density approximation. With the example of molecular crystals, we aim at solving the puzzle when and why TD-DFT can be relied on. We answer this question by confronting TD-DFT with many-body perturbation theory (GW and Bethe-Salpeter equation), which is the most accurate methodology to describe optical excitations in solids. Our results are obtained with the all-electron code "exciting" (http://exciting-code.org), where all the quantities entering the two formalisms are treated on the same footing [1]. In-depth analysis allows us to identify the shortcomings of TD-DFT in predicting the excitonic spectra of extended systems and to understand when this methodology is capable of providing correct results.

[1] S. Sagmeister and C. Draxl, Phys. Chem. Chem. Phys. 11, 4451 (2009)