ArticleInternational journal of molecular sciences2026
A Method for the Analysis of the Symmetry of Excited States from GW-BSE.
Article in International journal of molecular sciences, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a method for analyzing the symmetries of excited states previously calculated with the popular GW-BSE approach. These are expressed through the Tamm-Dancoff approximation using the so-called batches representation. The method allows to establish how an excited state is transformed by symmetry operators as plane-reflection, proper and improper axis-rotation, point-inversions. It can also report if an excited state is eigen-state of an angular momentum operator. This permits the assignment to an irreducible representation of the underlying symmetry group and a prompt labeling of the GW-BSE states. We show results for a significant set of small molecules. Our approach can be easily extended to TD-DFT and can be used to probe the local environment of localized excitations.
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