21 citations · 53 across the 7 of their papers we have counts for
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Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
Maximilian Graml, Jan Wilhelm
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 crys…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Gaussian basis sets for all-electron excited-state calculations of large molecules
Rémi Pasquier, Maximilian Graml, Jan Wilhelm
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting…