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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…
Electronic Structure and Topology in Gulf-edged Zigzag Graphene Nanoribbons
Tsai-Jung Liu, Florian M. Arnold, Alireza Ghasemifard +4
With advanced synthetic techniques, a wide variety of well-defined graphene nano-ribbons (GNRs) can be produced with atomic precision. Hence, finding the relation between their str…
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…
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
Maryam Azizi, Jan Wilhelm, Dorothea Golze +5
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and freq…