11 citations · 27 across the 5 of their papers we have counts for
5 papers
Coupling all-electron full-potential density functional theory with grid-based continuum embeddings
Jakob Filser, Edan Bainglass, Karsten Reuter +1
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surface…
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…
Ångstrom depth resolution with chemical specificity at the liquid-vapor interface
R. Dupuy, J. Filser, C. Richter +13
The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited fo…
PyfastSPM: A Python package to convert 1D FastSPM data streams into publication quality movies
K. Briegel, F. Riccius, J. Filser +6
In a continued quest to monitor subsecond surface dynamics on the atomic scale and to improve imaging resolution, a FAST module to accelerate existing scanning probe microscopy set…
Piece-wise Multipole-expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes
Jakob Filser, Karsten Reuter, Harald Oberhofer
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the…