69 citations · 173 across the 5 of their papers we have counts for
5 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…
Core Electron Binding Energies in Solids from Periodic All-Electron -Self-Consistent-Field Calculations
Juhan Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer +2
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the -S…
Efficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density-Functional Theory: Comparison of Core-Level Constraining Approaches
Georg S. Michelitsch, Karsten Reuter
Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodo…
Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
Martin Stöhr, Georg S. Michelitsch, John C. Tully +2
We introduce a system-independent method to derive effective atomic C coefficients and polarizabilities in molecules and materials purely from charge population analysis. This…
Spin Manipulation by Creation of Single-Molecule Radical Cations
Sujoy Karan, Na Li, Yajie Zhang +13
All-trans-retinoic acid (ReA), a closed-shell organic molecule comprising only C, H, and O atoms, is investigated on a Au(111) substrate using scanning tunneling microscopy and spe…