8 citations · 8 across the 1 of their papers we have counts for
7 papers
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…
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…
GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
Jannis Kockläuner, Dorothea Golze
Recently, the approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, fails to ac…
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
Mia Schambeck, Dorothea Golze, Jan Wilhelm
The approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional algorithm…