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A Method for the Analysis of the Symmetry of Excited States from GW-BSE
Mohammad Maymoun1, Marah Jamil Alrahamneh1, Alessio Saccomani1
1Dipartimento di Fisica e Astronomia, Università di Padova, I-35131 Padova, Italy.
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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