Novel Methods for Electronic Structure Calculations.

 

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Claudia Draxl

Physics Department and IRIS Adlershof, Humboldt-Universit?t zu Berlin and Fritz-Haber Institute of the Max-Planck Society, Berlin.

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Theoretical spectroscopy of novel functional materials: Concepts and challenges

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Ab initio spectroscopy is a powerful combination of quantum-based theories and computer simulations, covering a wide range of theoretical and computational methods which go beyond density-functional theory by incorporating many-body effects and interactions showing up in the excited state. This methodology not only allows for analyzing data obtained by experimental probes like photoemission, optical absorption, Raman, infrared, X-ray, and electron-loss spectroscopy, but also for shining light onto the underlying processes. Molecular materials ? low-dimensional molecular arrangements as well as their interfaces with inorganic counterparts challenge these theoretical concepts. A series of selected examples will show were we are in our theoretical understanding, and what the major issues are that need to be tackled.