89 citations · 272 across the 7 of their papers we have counts for
7 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…
Stress and heat flux via automatic differentiation
Marcel F. Langer, J. Thorben Frank, Florian Knoop
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface. This potential determines many materials…
Heat flux for semi-local machine-learning potentials
Marcel F. Langer, Florian Knoop, Christian Carbogno +2
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and car…
Anharmonicity in Thermal Insulators: An Analysis from First Principles
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators…
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
Florian Knoop, Matthias Scheffler, Christian Carbogno
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In th…
High-Pressure Synthesis of Seven Lanthanum Hydrides with a Significant Variability of Hydrogen Content
Dominique Laniel, Florian Trybel, Bjoern Winkler +12
The lanthanum-hydrogen system has attracted significant attention following the report of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here, we prese…
Anharmonicity Measure for Materials
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is kn…