857 citations · 8.6k across the 83 of their papers we have counts for
83 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…
Screening Mixed-Metal SnM(III)ChX Chalcohalides for Photovoltaic Applications
Pascal Henkel, Jingrui Li, G. Krishnamurthy Grandhi +2
Quaternary mixed-metal chalcohalides (SnBChX) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a firs…
Updates to the DScribe Library: New Descriptors and Derivatives
Jarno Laakso, Lauri Himanen, Henrietta Homm +4
We present an update of the DScribe package, a Python library for atomistic descriptors. The update extends DScribe's descriptor selection with the Valle-Oganov materials fingerpri…
Structural disorder by octahedral tilting in inorganic halide perovskites: New insight with Bayesian optimization
Jingrui Li, Fang Pan, Guo-Xu Zhang +8
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structu…
Single-atom dopants in plasmonic nanocatalysts
Daniel Sorvisto, Patrick Rinke, Tuomas P. Rossi
Bimetallic nanostructures combining plasmonic and catalytic metals are promising for tailoring and enhancing plasmonic hot-carrier generation utilized in plasmonic catalysis. In th…
Benchmark of Methods for Core-Level Binding Energies
Jiachen Li, Ye Jin, Patrick Rinke +2
The approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectr…