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Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins
Jannis Kockläuner, Majid Shaker, Maximilian Muth +5
In X-ray photoelectron spectroscopy (XPS), shake-up satellites arise when core ionization is accompanied by simultaneous charge-neutral valence excitations. Although these satellit…
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…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…