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arXiv · 1808.08212

Theory of resonant Raman scattering: Toward a comprehensive \textit{ab initio} description

Sven Reichardt·Ludger Wirtz
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Abstract

We develop a general, fully quantum mechanical theory of Raman scattering from first principles in terms of many-body correlation functions. In order to arrive at expressions that are practically useful in the context of condensed matter physics, we adopt the Lehmann-Symanzik-Zimmermann reduction formula from high-energy physics and formulate in the modern language of many-body perturbation theory. This enables us to derive a general and practically useful expression for the Raman scattering rate in terms of quantities that can be computed \textit{ab initio}. Our work paves the way toward a comprehensive computational approach to the calculation of Raman spectra that goes beyond the current state of the art by capturing both excitonic and non-adiabatic effects.

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Sven Reichardt, Ludger Wirtz. 2019-03-16. Theory of resonant Raman scattering: Toward a comprehensive \textit{ab initio} description. https://doi.org/10.1103/physrevb.99.174312

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