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Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
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…
Anisotropic Interlayer Force Field for Group-VI Transition Metal Dichalcogenides
Wenwu Jiang, Reut Sofer, Xiang Gao +5
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where…
Colossal Atomic Force Response in van der Waals Materials Arising From Electronic Correlations
Paul Hauseux, Alberto Ambrosetti, Stéphane P. A. Bordas +1
Understanding static and dynamic phenomena in complex materials at different length scales requires reliably accounting for van der Waals (vdW) interactions, which stem from long-r…
BIGDML: Towards Exact Machine Learning Force Fields for Materials
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela +3
Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often…
Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects
Wengen Ouyang, Ido Azuri, Davide Mandelli +4
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory c…