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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…
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…
Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and
Dorothea Golze, Markus Hirvensalo, Patricia Hernández-León +6
We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XP…
From flat to tilted: gradual interfaces in organic thin film growth
Laura Katharina Scarbath-Evers, René Hammer, Dorothea Golze +3
We investigate domain formation and local morphology of thin films of -sexithiophene (-6T) on Au(100) beyond monolayer coverage by combining high resolution scanning tunnelin…
The GW compendium: A practical guide to theoretical photoemission spectroscopy
Dorothea Golze, Marc Dvorak, Patrick Rinke
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoreti…