579 citations · 2.7k across the 19 of their papers we have counts for
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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…
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen +2
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally high…
Layer group classification of two-dimensional materials
Jingheng Fu, Mikael Kuisma, Ask Hjorth Larsen +3
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films,…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
A basic electro-topological descriptor for the prediction of organic molecule geometries by simple machine learning
Carlos Manuel de Armas-Morejón, Ask Hjorth Larsen, Luis A. Montero-Cabrera +2
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformatio…
Atomic Simulation Recipes -- a Python framework and library for automated workflows
Morten Gjerding, Thorbjørn Skovhus, Asbjørn Rasmussen +4
The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited f…