2.1k citations · 26.6k across the 185 of their papers we have counts for
186 papers
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…
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Volker Blum, Mariana Rossi, Sebastian Kokott +1
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab in…
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Evgeny Moerman, Felix Hummel, Andreas Grüneis +2
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interfa…
Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)
Yuanyuan Zhou, Chunye Zhu, Matthias Scheffler +1
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand…