GW-BSE
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Related Articles from SNS
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
arXiv:2510.25658v2 Announce Type: replace Abstract: The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and validate the implementation for a standard organic molecular test set, obtaining excellent agreement with reference data, with a mean absolute error in excitation energies below 3 meV. We then study...