Georg S. Michelitsch

most citedEfficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density-Functional Theory: Comparison of Core-Level Constraining Approaches

48 citations · 48 across the 1 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2021

Core Electron Binding Energies in Solids from Periodic All-Electron $Δ$ -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 $Δ$ -S…

physics.chem-ph2019★ 48 cited

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…

Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations

Efficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density-Functional Theory: Comparison of Core-Level Constraining Approaches

Core Electron Binding Energies in Solids from Periodic All-Electron $Δ$ -Self-Consistent-Field Calculations