2.3k citations · 16.8k across the 81 of their papers we have counts for
85 papers
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…
Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators
Almaz Khabibrakhmanov, Dmitry V. Fedorov, Alexandre Tkatchenko
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields…
Force Field Analysis Software and Tools (FFAST): Assessing Machine Learning Force Fields Under the Microscope
Gregory Fonseca, Igor Poltavsky, Alexandre Tkatchenko
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
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…