215 citations · 537 across the 10 of their papers we have counts for
11 papers
Automated Modeling of Polarons: Defects and Reactivity on TiO(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky +3
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remain…
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…
SurfFlow: high-throughput surface energy calculations for arbitrary crystals
Firat Yalcin, Michael Wolloch
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package o…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Interfacial charge density and its connection to adhesion and frictional forces
M. Wolloch, G. Levita, P. Restuccia +1
We derive a connection between the intrinsic tribological properties and the electronic properties of a solid interface. In particular, we show that the adhesion and frictional for…
The influence of anti-site defects and stacking faults on the magneto crystalline anisotropy of FePt
Michael Wolloch, Dieter Suess, Peter Mohn
We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, a…